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April 25, 2019

Gaussian 03 support Log Out | Topics | Search
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WebMO Support Forum » Feature Requests » Gaussian 03 support « Previous Next »

Author Message
Jonathan Smith
Posted on Friday, June 06, 2003 - 1:09 pm:   

I wondered if WebMO support for Gaussian 03 is forthcoming?
schmidt
Posted on Sunday, June 08, 2003 - 4:31 pm:   

Yes, support for Gaussian 03 will be in the next WebMO release.
Anonymous
Posted on Sunday, August 07, 2005 - 11:48 pm:   

I am not able to Gaussian 03 geometric optmization working for a simple molecule - methane. I am using PM3 with WebMO 6.0
schmidt
Posted on Monday, August 08, 2005 - 11:02 am:   

I need some details to help you. What happens? Does the job report as 'failed' in the Job Manager? What does the 'raw output' say?
Anonymous
Posted on Tuesday, August 09, 2005 - 9:09 pm:   

Thanks for your prompt reply. The job failed in the Job Manager. Below is the raw output.
**********************************

******************************************
Gaussian 03: IA32L-G03RevC.02 12-Jun-2004
7-Aug-2005
******************************************
Default route: Maxdisk=40GB
----------------
#N AM1/3-21G OPT
----------------
1/14=-1,18=50,26=3,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=2,11=9,12=1,16=1,25=1,30=1/1;
4/5=3,11=1,20=5,22=1,24=3,35=1/1,2;
6/7=2,8=2,9=2,10=2/1;
7//16;
1/14=-1,18=50/3(1);
99//99;
2/9=110/2;
3/5=2,11=9,12=1,16=1,25=1,30=1/1;
4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2;
7//16;
1/14=-1,18=50/3(-4);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
---
CH4
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
H 1 B4 2 A3 3 D2 0
Variables:
B1 1.08292
B2 1.08292
B3 1.08292
B4 1.08292
A1 109.47115
A2 109.47121
D1 119.99996
A3 109.47121
D2 -119.99996

3 tetrahedral angles replaced.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0829 estimate D2E/DX2 !
! R2 R(1,3) 1.0829 estimate D2E/DX2 !
! R3 R(1,4) 1.0829 estimate D2E/DX2 !
! R4 R(1,5) 1.0829 estimate D2E/DX2 !
! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !
! A3 A(2,1,5) 109.4712 estimate D2E/DX2 !
! A4 A(3,1,4) 109.4712 estimate D2E/DX2 !
! A5 A(3,1,5) 109.4712 estimate D2E/DX2 !
! A6 A(4,1,5) 109.4713 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.082922
3 1 0 1.020989 0.000000 -0.360974
4 1 0 -0.510493 -0.884201 -0.360974
5 1 0 -0.510493 0.884201 -0.360974
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.082922 0.000000
3 H 1.082922 1.768404 0.000000
4 H 1.082921 1.768403 1.768403 0.000000
5 H 1.082921 1.768403 1.768403 1.768403 0.000000
This structure is nearly, but not quite of a higher symmetry.
Consider Symm=Loose if the higher symmetry is desired.
This structure is nearly, but not quite of a higher symmetry.
Consider Symm=Loose if the higher symmetry is desired.
Stoichiometry CH4
Framework group CS[SG(CH2),X(H2)]
Deg. of freedom 6
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 1.082922 0.000000
3 1 0 1.020988 -0.360974 0.000000
4 1 0 -0.510493 -0.360974 0.884201
5 1 0 -0.510493 -0.360974 -0.884201
---------------------------------------------------------------------
Rotational constants (GHZ): 160.3503137 160.3501363 160.3501092
Standard basis: VSTO-3G (5D, 7F)
There are 6 symmetry adapted basis functions of A' symmetry.
There are 2 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
8 basis functions, 24 primitive gaussians, 8 cartesian basis functions
4 alpha electrons 4 beta electrons
nuclear repulsion energy 9.6139542435 Hartrees.
NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.75D+00 NAtFMM= 60 Big=F
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A') (A") (A') (A')
Virtual (A') (A') (A") (A')
The electronic state of the initial guess is 1-A'.
schmidt
Posted on Wednesday, August 10, 2005 - 11:50 am:   

I believe that your output was truncated by the message board. Please email it to schmidt@webmo.net
Anonymous
Posted on Tuesday, February 21, 2006 - 11:52 am:   

Does Gaussian03 have semiemperical methods including d-orbitals?
schmidt
Posted on Tuesday, February 21, 2006 - 1:02 pm:   

I don't believe that Gaussian03 supports MNDO/d, or any other semi-empirical methods with d-orbitals. I believe among the only available package that supports these methods are MOPAC 2000/2002, available from Fujitsu.
Fiona Catherine
Unregistered guest
Posted on Wednesday, February 07, 2007 - 10:13 am:   

Hi there,
Could someone please tell me what error 101.exe is? I would like to use the PM3 method to get the raman spectrum for Pentacene but this error pops up.A pop up box says the file can't be located...
Really appreciate any help on this one.
senthilkumar
Unregistered guest
Posted on Friday, June 29, 2007 - 3:03 am:   

Can we study hydrophobic behavior between metal and water using gaussian03?
has any one carried such study..plz provide me an answer
Anonymous
 
Posted on Thursday, July 26, 2007 - 12:06 am:   

how to calculat Natural Bond Analysis in Gaussian 03?
Anonymous
 
Posted on Monday, August 06, 2007 - 1:39 pm:   

Hi
My jobs keep running into loops with the energy and change in energy repeating in a series of numbers.
Is there any way to break it or come out of it?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 22
Registered: 11-2006
Posted on Monday, August 06, 2007 - 1:47 pm:   

It sounds like your geometry optimization is not converging. Try changing the optimization thresholds, or use a different optimization algorithm. See the Gaussian manual for details.
Anonymous
 
Posted on Tuesday, August 07, 2007 - 7:39 am:   

Sorry, I'm just learning about this stuff.
My adviser describes this loop as an energy valley.
I'm trying different Opt options but the jobs take around a day to fail.
Could you point me towards a more specific direction?
Thanks
yamnetouaga
Unregistered guest
Posted on Friday, August 31, 2007 - 2:42 pm:   

Hello!
I need help to setup correctly gaussian 03. it tell: not enough space on the disk or file path is not correct. my OS is Fedora core 5.
Anonymous
 
Posted on Tuesday, November 13, 2007 - 4:31 pm:   

Hello,

I have a little system and I want to perform a relaxed scan. but I'm getting an error like "Error termination request processed by link 9999" before the calculation finish the first optimization.

Does anybody know what could be going on?

thank you.

...
#p opt=z-matrix hf/6-31g(d,p)

scan_relaxed

-3 1
P -0.22451080 -0.06168721 -0.01872020
O 1.14332464 -0.06168721 0.54645784
O -0.22451080 -0.06168721 -1.66872020
O -0.22451080 -0.06168721 3.28127980
O -0.96272342 1.21693455 0.18195001
O -0.91806995 -1.26296688 0.43680462
H 0.68058588 -0.06168721 -1.98872020
H 0.68058588 -0.06168721 3.60127980

B 4 3 F
B 4 1 S 9 -0.2
himdemon
Unregistered guest
Posted on Monday, November 10, 2008 - 3:21 am:   

Hi friends
Can someone please help me in how to make an input in G98W for setting up calculations for Au ECPs other than what is available in basis set cards. I tried with the one
# Au Pseudo=Read
in the input followed by writing the ECP after the Z-matrix, but failed.
Can someone please help?
Thanks in advance
chemgurl
Unregistered guest
Posted on Tuesday, November 11, 2008 - 4:40 pm:   

Can anyone help me set up a PCM-ONIOM calculation? When I try to use SCRF keyword with an ONIOM calculation I receive an error that says that SCRF cannot be used with ONIOM. I read briefly in some other forum that the work around is to use an iOp keyword so the line in the input file looks like this: # ONIOM(BLYP/6-31G(d)/Auto TD=(NStates=20):AMBER) IOp(5/94=0)
when I look up IOp(5/94=0) in the online manual it states that setting the flag for 5/94 = 0 will set up a standard PCM calculation, so what I would like to know is what does "standard" refer to? Water as the solvent? If anyone has any information about running PCM-ONIOM calculations using Gaussian 03 it would be appreciated!!! Thanks!
scott
Unregistered guest
Posted on Sunday, November 30, 2008 - 11:33 am:   

hi can anyone help....after running optimization, my structure (the benzene ring part) one of the delocalised bonds have a double bond instead of a normal benzene ring delocalised bond.... why is it so?? can anyone help...
JR Schmidt
Moderator
Username: Schmidt

Post Number: 55
Registered: 11-2006
Posted on Sunday, November 30, 2008 - 6:55 pm:   

The bonds displayed in WebMO are rather arbitrary, and are for display purposes only. They have no intrinsic chemical meaning, and are not used in the calculation.
Anonymous
 
Posted on Monday, December 01, 2008 - 5:32 am:   

HI TO ALL
can any one please help me in how to resolve convergence problem. I try to optimise some organomettalic compound structure using gaussian.03
with DFT/B3LYP
Anonymous
 
Posted on Friday, December 05, 2008 - 10:21 am:   

Hi All,

I'm trying to run a simple bending scan on CO2, and and keep getting the following error message: "Problem with coordinate system."

It seems straight-forward, but I can't seem to eradicate this error.

Thanks for your help!
JR Schmidt
Moderator
Username: Schmidt

Post Number: 59
Registered: 11-2006
Posted on Friday, December 05, 2008 - 10:29 am:   

This problem actually isn't quite so simple due to the subtleties of the z-matrix coordinate system at angles around 180 degrees.

What computational problem are you using?
What angles are you scanning between?

A robust set up for this calculation may require the use of dummy atoms, and manually modifying the z-matrix.
Anonymous
 
Posted on Friday, December 05, 2008 - 10:35 am:   

Thanks for a quick reply. I'm using g03, and below is my input file.

%mem=512MB
%nproc=2
# opt=modredundant rmp2/6-31+g(d,p) nosymm

CO2

0 1
C
O 1 B1
O 1 B2 2 A1

B1 1.18087500
B2 1.18087500
A1 180.00000000

A 3 1 2 180.0 s 19 -5.0
JR Schmidt
Moderator
Username: Schmidt

Post Number: 60
Registered: 11-2006
Posted on Friday, December 05, 2008 - 12:20 pm:   

Definitely the 180 problem. The easy fix is to simply start your scan at 179 degrees to avoid your problem. The 'right' way is to define a dummy at off the bond axis, and use this dummy atom as the reference point of the scan. The choice is yours.
Anonymous
 
Posted on Friday, December 05, 2008 - 1:47 pm:   

Ok, thanks a lot for your help!
bicycle2007
Unregistered guest
Posted on Saturday, December 06, 2008 - 12:28 am:   

I wonder if the combination of PCM and ONIOM model can be used to calculate the IR spectrum. Wait for your help
scott
Unregistered guest
Posted on Wednesday, December 10, 2008 - 11:41 pm:   

hi and thanks for the reply..
Here is another problem..
I'm doing a scan in solvent. There is this error saying
United Atom Topological Model (UA0 parameters set).
UA0: Hydrogen 32 has 2 bonds. Keep it explicit at all point on the
UA0: potential energy surface to get meaningful results.

how can i rectify this??

this is my input command
# opt=z-matrix rb3lyp/6-31g(d) nosymm scrf=(iefpcm,solvent=acetone)

using gaussian03 in opensuse
Andreea
Unregistered guest
Posted on Wednesday, January 28, 2009 - 8:19 pm:   

Hi to everyone.
I'm a Masters student and I would really need some help with a transition state search with Gaussian03. The molecule is a cation and it splits up in a neutral molecule and a hydrogen cation. I've tried the methods QST2, QST3 and TS, with RB3LYP/6-31G(d) but I get errors or the transition state doesn't converge. I am thinking that the problem might be the positive charge, but I don't know how to deal with it.
Thanks a lot in advance for your help.
Mira
Unregistered guest
Posted on Thursday, February 26, 2009 - 9:10 am:   

Hello everybody,
I try to calculate electrone densities in excited states and their differencies in Gaussian 03.
Could anybody tell me what is the meaning of Transition=N option? I thought that it should be a difference between Nth excited state electron density and ground state electron density. But the results I got look like a density, not their difference. I am suspecting myself, that the input command is not correct.
My input command was:
# td(root=1) B3LYP/6-31G(d,p) IOp(6/29=1) IOp(6/22=-3) density(Transition=1) cube=density nosymm Geom=AllCheck Guess=TCheck test

Can I calculate the ground state electrone density like this?
# td(Root=0) B3LYP/6-31G(d,p) IOp(6/29=1) IOp(6/22=-3) cube=density nosymm
Geom=AllCheck Guess=TCheck test

Actually, both these input commands seem to give the same density cube files in result.

Can someone give me a comment to this?
Thanks in advance.
Mariana dennehy
Unregistered guest
Posted on Wednesday, March 18, 2009 - 8:24 am:   

hi there!

I neeed to capture a vibration movement from gauss view and can not.
can any one help me?
Anonymous
 
Posted on Wednesday, March 25, 2009 - 11:52 am:   

Hello everybody,
Please, i need your help. Can you tell me for calculations in water whith continuum model method, which command must we use in input file data? (Gaussian 03)
I have red that we introduce the dielectric constant and the number of points per sphere as input?In which line can put it in the input file?what's the value of parameters in water: RSOLV, DENSITY, EPSINF? Please could you explain me?
I did not inderstand: the radii of the spheres may optionally be specified for each atom type by including the ReadRadii option. Alternate radii for each atom for use infitting potentials may de input via the ReadRadii option. What does mean? Please help me to find the correct data (in the route section, z-matrix variables) and the others constants in the input file.

Second question, please give me an exemple of input of dimer(charge=0) + H2O, using counterpoise command.

Thank you so much.
Sincerely
Anonymous
 
Posted on Saturday, July 11, 2009 - 2:33 am:   

Hi, is there any option to calculate density of states using Gaussian 03? and how to calculate the current of a organic molecule?
Anonymous
 
Posted on Tuesday, August 04, 2009 - 12:50 am:   

hi
please help me with link atoms in oniom , i seazrched many papers and literaturelike guassian online manual and guass reference but am i still didnt get it how to define them , guass view does this automatically or we have to define it then how iam totally balnk .

pleae please help me if possible send me a detailed study of this with a simple e.g
with regards,
rafiya.
Anonymous
 
Posted on Tuesday, August 04, 2009 - 12:54 am:   

hi
please help me with link atoms in oniom , i searched many papers and literature like pdf papers guassian online manual and guass reference but i still didnt get it how to define them , guass view does this automatically or we have to define it ,then how am totally blank .

please please help me if possible send me a detailed study of this with a simple e.g
with regards,
rafiya.
sooraj
Unregistered guest
Posted on Wednesday, August 05, 2009 - 2:51 am:   

Hai,
I got an error messae while doing a single point exitation calculation using SAC-CI method using Gaussian 03. The input was

%chk=cphs.chk
%mem=4gb
#SAC-CI=(Singlet=(Nstate=500),MaxR2Op=600000)/D95*

cph singlepoint

0 1
6 0.000000000 1.205133000 -0.042203000
6 -1.146150000 0.372407000 -0.042203000
6 -0.708360000 -0.974973000 -0.042203000
6 0.708360000 -0.974973000 -0.042203000
6 1.146150000 0.372407000 -0.042203000
1 0.000000000 2.277230000 0.068770000
1 -2.165774000 0.703703000 0.068770000
1 -1.338522000 -1.842317000 0.068770000
1 1.338522000 -1.842317000 0.068770000
1 2.165774000 0.703703000 0.068770000
1 0.000000000 0.000000000 0.922233000

~
~
The error mesasge was

NMAIN AND KMAIN ARE DIFFERENT KMAIN= 25468 NMAIN= 25480
Error termination via Lnk1e in /home/spkg/g03/l923.exe at Wed Aug 5 09:44:13 2
009.
Job cpu time: 0 days 0 hours 0 minutes 53.1 seconds.
File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 186 Scr=
113
~
Job cpu time: 0 days 0 hours 0 minutes 53.1 seconds.
File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 186 Scr=
113


Please help me with some nesesasry directions if possible

with regards
sooraj
Anonymous
 
Posted on Friday, October 30, 2009 - 12:14 pm:   

Hi,
when i m running the molecule, the output file does not showing modes of vibration. All it shows as planar vibrations only even though there is non planar vibrations. What the reason? how to calculate it? Please reply any body knows that.
sahaj
Unregistered guest
Posted on Tuesday, November 24, 2009 - 1:12 am:   

how can get C-H...Pi(center of benzene ring )energy using Gaussian ?
Karen
Unregistered guest
Posted on Wednesday, January 20, 2010 - 8:17 am:   

Hi there.
Do someone know how to use the SphereOnH=N keyword? I've tried using it, but somehow the programe cannot deal with it. I use the default PCM with water as a solvent.
pitri
Unregistered guest
Posted on Wednesday, February 17, 2010 - 10:29 pm:   

Hi there,
I need some help. I had optimized my molecular sturcture, after finished, there are some broken bonds in my structure. Can some body help me to explain why that's happen, and what should i do
Anonymous
 
Posted on Tuesday, March 02, 2010 - 5:43 am:   

HI there
I want to optimize the host-guest complex (HT18C6TO with Methal cations such as Ag,Cu)in Gaussian03 with # oniom (HF/SDD:PM3) but it gives error: L401.exe
I take the all of sulfur atoms & methal cation in high level and the low layer consist of the entire of molecule.
Please help me to explain why that is happen & what should I do.
with regards
Ved
Unregistered guest
Posted on Wednesday, March 03, 2010 - 6:31 am:   

How can i get the values of one electron and two electron integrals from a SCF calculation that i do using Gaussian 03. I needed them for comparing it with the values generated by a program that i have written for doing SCF calculations.
Thanks
pitri susanti
Unregistered guest
Posted on Wednesday, March 10, 2010 - 11:22 am:   

dear all,
I Have a problem with my gaussian checkpoint file, .chk. I can't open this file on gaussview, and there is a command "ConnectionGFCHK:initialize, cannot find file". what's happen, and what should i do to visualize my molecular orbitals?
pitri susanti
Unregistered guest
Posted on Wednesday, March 10, 2010 - 11:24 am:   

Hi there,
I need some help. I had optimized my molecular sturcture, after finished, there are some broken bonds in my structure. Can some body help me to explain why that's happen, and what should i do?
Thanks
Albert Poater
Unregistered guest
Posted on Tuesday, May 25, 2010 - 7:01 am:   

The people who use WEBMO for Gaussian in a cluster (computers with 2 quadcores, i.e. 8 CPUs for computer). Is it easy to send calculations choosing 2,4,8 cores? (or the restriction is 4?).The queue system does it work properly for 16 computers? Is it easy to install?
Best regards,,
Albert
JR Schmidt
Moderator
Username: Schmidt

Post Number: 153
Registered: 11-2006
Posted on Tuesday, May 25, 2010 - 9:38 am:   

With WebMO, it is easy to run SMP parallel jobs with either WebMO Pro or WebMO Enterprise. You can choose as many cores as you have on each node.

As for the queues, there are two options. If you have a small number of computers, WebMO Pro can distribute the jobs between all the computers without installing any additional software. This works great for say ~5-15 computers, and does not require a shared file system.

For more than 10-15 computers I would definitely recommend WebMO Enterprise. Enterprise can interface with a real, external batch queuing system such as PBS/Torque (which is free!) and is perfect for running on a "real" computer cluster with a shared file system.
Valerie
Unregistered guest
Posted on Thursday, June 03, 2010 - 2:20 pm:   

Hello All,

I am trying to run an optimization for a molecule (an intermediate) that is covalently bonded to an enzyme (from the crystal structure) before calculating the charge distribution. I would like to do a partial optimization, so that I can optimize just the bond lengths without changing the bond angles. I've tried two other optimizations (once using B3LYP/6-31G* opt and once using HF6-31g* opt=AddRedun in the route card) and each time the optimization causes internal hydrogen bonding within the ligand, which I don't want. Any idea on how to prevent this internal hydrogen bonding? Also, do you think it's necessary to run an optimization step at all? Could I just go ahead and calculate the charge distribution for an unoptimized molecule? Any thoughts would be greatly appreciated!
Shahzad
Unregistered guest
Posted on Monday, July 19, 2010 - 11:32 am:   

HELLO
friends i am new to Gaussian-03,plz suggest me how to find heat of adsorption,actually i wants to find out binding energy of an atom on account of it by adsorbing the atom on a a nanostructure
Madsanthi
Unregistered guest
Posted on Wednesday, September 01, 2010 - 3:57 pm:   

Hello Friends,
I am working on vibrational frequency analysis with Gaussian 03. can any one post the file or a link to a free or paid software capable of doing potential energy distribution calculation from the Gaussian output file. I am in need of that urgently. Any help will be greatly appreciated.
Anonymous
 
Posted on Monday, December 06, 2010 - 5:41 am:   

How can I find density of States, Fermi Energy and Band Gaps i.e. difference between valence and conduction band?
Anonymous
 
Posted on Tuesday, December 07, 2010 - 11:33 am:   

What a thread!

No one is answering the original question but everyone is posting his noob problems.

If I'd look into a thread where there are 3000 questions and 10 answers, then I would not post question 3001 ...
daisy magdaline
Unregistered guest
Posted on Tuesday, March 22, 2011 - 2:26 am:   

HOW can i represent a hydrogen bond in aguassian input or z matrix?or how would i differientiate from the ordinary bond?plez help
NINU
Unregistered guest
Posted on Saturday, June 18, 2011 - 6:09 am:   

HI I AM WORKING ON GAUSSIAN I HAVE OBTAINED RESULT FOR ONE MOL BUT MY JOB IS TERMINATING FOR SECOND MOLECULE I HAVE AGAIN USED PREVIOUS FILE WHICH HAS SHOWN RESULT BUT IT IS ALSO TERMINATING NOW WHAT MIGHT BE PROBLEM PLZ HELP ME...........
Anonymous
 
Posted on Monday, August 22, 2011 - 1:06 pm:   

hi
i am trying to do the frequency test for 7- azaindole (having 15 atoms) using gaussian 03 (windows) program, and mp2/6-311++g** level of theory.
i make different jobs with different number and capacity of rwf files and memory, but in all cases jobs had been died!
There are not problems of disk space.

please help me.
best regards
Anonymous
 
Posted on Monday, August 29, 2011 - 3:33 am:   

Hi'
I want to get MO coefficient at reactive sites of a molecule . I use from yhe keyword of POP=regular or POP=full, and I take this part in out file;
96 97
(A)--O (A)--O
EIGENVALUES -- -0.33026 -0.29483 ....
1 1 C 1S -0.00042 -0.00029
2 2S 0.00017 0.00019
3 2PX -0.00327 -0.02460
4 2PY -0.00920 -0.14166
5 2PZ 0.01784 0.20415
6 3S 0.01267 -0.00385
7 3PX -0.01027 -0.01634
8 3PY -0.01918 -0.13449 ....
9 3PZ 0.02527 0.18949 ...
10 2 C 1S -0.00033 -0.00076
11 2S 0.00219 0.00166
12 2PX 0.02370 -0.00989
.....
here the eigenvalue of 97 is HOMO and we have some numbers for every atom, but I want just a number for every atome in HOMO or LUMO,
I express my thanks for youe time and help.
Anonymous
 
Posted on Thursday, September 15, 2011 - 3:29 am:   

Dear Sir,

How one can calculate the solvation free energy using the SCFVac function in Gaussian 03W?

for example: HF/6-31++G(d,p) SCF=Tight SCRF=(PCM,Read,Solvent=Cyclohexane) Test (for methane)

Waiting for your reply,


Regards,

Alex
small
Unregistered guest
Posted on Sunday, October 16, 2011 - 3:11 pm:   

I am learning how to work in Gaussian...
[here instead of Ga atoms i have to exchange them on Sc atoms and find their Cartesian coordinates (x,y,z) how can i find them for Sc?]

%chk=opt.chk
#PBEPBE/6-31G* 6D 10F guess=(read,only) nosymm punch=all

(H2Ga)3-(NH)2--(GaH)3-(NH2)3

0 1
N -1.282699 1.238522 0.750145
N 1.703666 0.489257 0.774577
N -0.439270 -1.721070 0.763495
N 1.298179 -1.247984 -1.803540
N 0.449585 1.727268 -1.818451
N -1.700917 -0.493250 -1.829787
Ga -1.413170 1.376154 -1.165320
Ga 0.465792 1.903996 1.432034
Ga -1.898491 -0.533936 1.417382
Ga 1.915108 0.539774 -1.137882
Ga -0.471872 -1.924660 -1.150690
Ga 1.395184 -1.359345 1.448068
H 1.368417 -1.311136 -2.828453
H 0.683348 2.667303 -1.456972
H -1.776755 -0.519306 -2.855910
H -2.435839 2.371590 -1.802002
H 0.476919 1.997422 3.001637
H 0.805243 3.234207 0.589878
H -2.004436 -0.556914 2.985938
H -3.210110 -0.910404 0.561864
H 3.297329 0.929921 -1.753477
H -0.816117 -3.314920 -1.775519
H 1.448864 -1.418744 3.018362
H 2.386725 -2.319255 0.617599
H 0.477965 1.807891 -2.844135
H -2.634476 -0.757792 -1.472591
H 1.990739 -1.920255 -1.432866
H -0.675307 -2.649485 1.147973
H -1.973457 1.906442 1.127206
H 2.622072 0.752763 1.165041
Anonymous
 
Posted on Thursday, December 01, 2011 - 11:09 am:   

How do you remove an electron from an atom using WebMO?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 217
Registered: 11-2006
Posted on Thursday, December 01, 2011 - 11:40 am:   

If you right click (or Control Click) and atom in build or adjust mode, you can change the charge.
Anonymous
 
Posted on Thursday, January 12, 2012 - 12:37 am:   

Hi my gaussian job is not going to stop at the place where its intended to stop. it takes much longer than expected and produce .out file which is more larger (in space) than other normally completed .out files. why its happening ??
Anonymous
 
Posted on Thursday, January 12, 2012 - 4:59 am:   

Hi sir,
why im getting "Unrecognized value of NGIC in PInput" as the reason for termination of the gaussian job file ?
bJ
Unregistered guest
Posted on Friday, January 13, 2012 - 4:25 am:   

Hi sir can you please let me know how to run COSMO method solvation calculation in Gaussian 3.
please let me show example for phenol
abood1160
Unregistered guest
Posted on Wednesday, January 25, 2012 - 12:46 am:   

Hello all,

when calculating barrier heights ..I used for the reactants SCF =qc .. and opt=calcfc

but for the transition state i did not ...
does that affect the accuracy of my calculations?

thx
Anonymous
 
Posted on Tuesday, March 13, 2012 - 10:51 am:   

hi what script is gaussian using? i'm relatively new to gaussian and completely new to programming but i want to pick up both. i'm hoping to learn how to write a programme that'll be complement my work with gaussian right now for a project.

thank you so much!
Anonymous
 
Posted on Wednesday, November 14, 2012 - 3:04 pm:   

I an trying to obtain UV-Vis data of a molecule having 29 atoms using Gaussian 03W. Will someone help me how to put inputs in the the % section & route section?
Anonymous
 
Posted on Saturday, January 05, 2013 - 6:00 pm:   

Hi, Is there any way to get Gaussian 03 or 09 to print the dipole matrix? I am trying to calculate transition dipole moments between different excited states, semiempirically. From my understanding, I could do this with the transition density matrix and the dipole matrix. Thanks!
puneet kumar
Unregistered guest
Posted on Thursday, March 14, 2013 - 4:29 pm:   

Error termination via Lnk1e in C:\G03W\l923.exe at Thu Mar 14 13:24:34 2013.

NOT ABLE TO UNDERSTAND THE PROBLEM. plz help
yusuf tuncer
Unregistered guest
Posted on Tuesday, May 28, 2013 - 7:35 am:   

Hi,
While the geometry optimization is running, Gaussian crashes/terminates without an error message. Final part of "population analysis using the SCF density", Gaussian cannot enter the Link 702 (L702.exe) which lead to termination of the run? My input parameters are these for maltose:
#P HF Sto-3G opt(maxcycle=100) scf(xqc,tight,maxcycle=512)

The final part of the log file is the following: (all output is at the attachment)

Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <r**2>= 9449.1250
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.9835 Y= -1.9725 Z= 0.9356 Tot= 2.3944
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -118.2584 YY= -115.1066 ZZ= -123.4383
XY= -5.1190 XZ= 4.5866 YZ= -6.0068
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6760 YY= 3.8279 ZZ= -4.5039
XY= -5.1190 XZ= 4.5866 YZ= -6.0068
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -6.6524 YYY= 5.1688 ZZZ= -0.9942 XYY= 13.1244
XXY= -53.2863 XXZ= 46.9203 XZZ= 11.3085 YZZ= -10.2511
YYZ= 3.9350 XYZ= -20.6543
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7177.6926 YYYY= -2136.4849 ZZZZ= -367.7532 XXXY= -34.5968
XXXZ= 17.7703 YYYX= -186.6788 YYYZ= -13.7190 ZZZX= 9.7745
ZZZY= -7.8001 XXYY= -1500.3988 XXZZ= -1263.1324 YYZZ= -454.4073
XXYZ= -145.3724 YYXZ= 85.0839 ZZXY= 1.5346
N-N= 2.265697458644D+03 E-N=-7.537126669665D+03 KE= 1.262600818345D+03
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue May 28 11:22:11 2013, MaxMem= 209715200 cpu: 0.0
(Enter C:\G03W\l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
Leave Link 701 at Tue May 28 11:22:13 2013, MaxMem= 209715200 cpu: 1.0


Thanks
text/plain
dimerOPGEO2.txt (101.9 k)
Ali Abbass
Unregistered guest
Posted on Sunday, June 16, 2013 - 8:53 am:   

I'm trying to optimize methane and it's not fully processing.
Anonymous
 
Posted on Wednesday, October 30, 2013 - 1:06 pm:   

Hello,
I am trying to define proton (H+) for H3O+ molecule and then optimize the molecule using gaussian. I have problem in defining proton for this molecule. Would anyone please help me.
Anonymous
 
Posted on Saturday, January 25, 2014 - 8:08 am:   

How can I calculate the density of state by Gaussian 09?
mohanned
Unregistered guest
Posted on Tuesday, January 28, 2014 - 5:08 am:   

How can I calculate the density of state by Gaussian 09?
manvika
Unregistered guest
Posted on Friday, April 18, 2014 - 6:29 pm:   

I am using g03w software to get the bandstucture and density of states of graphene.
However i am only able to get eigen values for hatree fock sto-3g methodin .
Can someone plz tell how to plot bandstuctureusing gaussian.
manvika
Unregistered guest
Posted on Friday, April 18, 2014 - 6:35 pm:   

Can someone plz tell how to plot bandstucture of graphene using gaussian03
Mayuri
Unregistered guest
Posted on Saturday, July 12, 2014 - 10:16 am:   

I am able to view vibrations from my transition state calculations in gaussview 03. My TS calculations are done in G09 software.
Mayuri
Unregistered guest
Posted on Saturday, July 12, 2014 - 10:17 am:   

I am not able to view vibrations from my transition state calculations in gaussview 03. My TS calculations are done in G09 software.
Milagros
Unregistered guest
Posted on Saturday, September 20, 2014 - 6:40 am:   

Mayuri, check if you put #T on your input line
Steve Miller
Unregistered guest
Posted on Friday, September 18, 2015 - 7:10 am:   

I can submit a G03 job, but it stops (with no error message) essentially immediately (in the middle of printing the job options/input stream for the file header). This doesn't appear to be a WebMO issue, but I want to make sure I'm not missing is some sort of time variable I need to set.

I'm running on a Linux (CentOS 7) cluster with external PBS queueing (Torque 2.5.13 and Maui 3.3.1).
JR Schmidt
Moderator
Username: Schmidt

Post Number: 472
Registered: 11-2006
Posted on Friday, September 18, 2015 - 10:34 am:   

Steve,

Just to make sure, upgrade to WebMO 16.0.004. I made some bugfixes that I don't that are related, but it cannot hurt to check.

When the job fails, also "mouse over" the "failed" on job manager to see if it tells you if the jobs was killed by WebMO.

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