| Author |
Message |
M.Caner
Unregistered guest
| | Posted on Friday, December 14, 2007 - 7:41 am: | |
Hi,
Can anybody tell me please how can I calculate NMR chemical shifts using Gaussian 03. |
Polik
Moderator
Username: Polik
Post Number: 20
Registered: 7-2000
| | Posted on Friday, December 14, 2007 - 11:28 am: | |
Use the keyword "NMR" in the route section.
To see this, login to the WebMO working Demo and run a Gaussian job with the Calculation set to "NMR" |
Meganathan
Unregistered guest
| | Posted on Thursday, May 28, 2009 - 5:35 am: | |
how to calculate dimer using gaussian03 |
Ben R
Unregistered guest
| | Posted on Thursday, July 30, 2009 - 9:00 pm: | |
G'day!
I want to include one or more point charges in a single point calculation.
I guess the keyword is "charge" in the method line?
What is the format at the end of the input file?
Blank line
x y z charge {each with one dec place?} {anything else here?}
blank line
?
Is there a way of setting placing it using gaussview? Like with a dummy or ghost atom or otherwise?
Has someone got a link to a sample input file somewhere on the web?
Cheers |
Ravi
Unregistered guest
| | Posted on Wednesday, September 30, 2009 - 7:37 am: | |
How to use B3LYP/DZVP2 basic set for geometry optimization in gaussian 03? |
Anonymous
| | Posted on Monday, June 07, 2010 - 5:48 am: | |
Hi!
How can I change the percentage of HF exchange in B3LYP with Gaussian03? Thanks |
Meganathan
Unregistered guest
| | Posted on Monday, July 26, 2010 - 2:21 am: | |
how calculate ionization potential and bond dissoaciation energy |
Anonymous
| | Posted on Tuesday, June 14, 2011 - 10:10 pm: | |
HI all...
here is my question:
I´m trying to find through NRT analysis, in Gaussian 03W, the bond orders of an mycosporine compound, My input line is the next one:
# b3lyp/6-31+g(d,p) pop=nboread
(Z-matrix)
$NBO BNDIDX RESON NRT $END
The program show me all NBO analysis and Wiberd bond orders but i cannot visualizate results of NRT analysis.
I made the test to calculate with only these aditional NBO keyword over water molecule having the same results:
$NBO NRT $END
If you can tell me how can i obtein and view NRT analysis i will be grateful with you.
Can be usin a iop() instruction maybe???
Thanks! |
JR Schmidt
Moderator
Username: Schmidt
Post Number: 186
Registered: 11-2006
| | Posted on Tuesday, June 14, 2011 - 10:16 pm: | |
You cannot view the NRT analysis results in WebMO. You need to look directly in the output file. |
Anonymous
| | Posted on Friday, July 08, 2011 - 3:58 pm: | |
Hello,
Is there a special keyword for the scaling factor, alpha, in computing solvation free energies in Gaussian 03? We assigned different alpha values (see below), but get exactly the same solvation free energies.
We have the new version Gaussian 09, but we are using an older version of Gaussian because we optimized all of our geometries in Gaussian 03.
Thank you!
%mem=500mb
%nproc=4
# hf/6-31+g(d,p) freq scrf=(iefpcm,solvent=water,read)
0 1
(Z-Matrix)
scfvac
tsare=0.4
radii=bondi
alpha=1.35 |
Anonymous
| | Posted on Monday, November 14, 2011 - 8:55 am: | |
Howdo,
I'm trying to model O2 binding on Pt2 using two different basis sets (lanl2dz for Pt2 and ub3lyp/6-311++ for O2). How can this be done?
Many thanks! |
alejandro.heredia@comunidad.unam.mx
Unregistered guest
| | Posted on Monday, March 26, 2012 - 2:47 pm: | |
Dear All,
I would like to apply different voltages to a system from Gaussview, I know the "POLAR" keyword but not how to define the voltages and, in this case how to put the keywords in gaussview. Can somebody help me? Thanks a lot,
Alex |
Anonymous
| | Posted on Wednesday, May 02, 2012 - 6:36 pm: | |
i want to use CCSD(T) to compute binding energy using Etot = E(AB) - (E(A) + E(B)). I created a test geometry MeOH (say "A") to optimize geometry first, but received following error below from output deck. What can i do? thx for any help
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H1 1.13017 -0.76454 0.00008
O2 0.74621 0.12227 0.00002
C3 -0.65881 -0.01957 0.00001
H4 -1.0778 0.99038 -0.0045
H5 -1.03496 -0.53949 0.89519
H6 -1.03426 -0.54709 -0.89097
NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
INITIALIZATION PASS
************************************************
** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
************************************************
Error termination via Lnk1e in C:\G03W\l114.exe at Wed May 02 15:16:17 2012.
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. |
Davinder
Unregistered guest
| | Posted on Thursday, July 19, 2012 - 5:20 pm: | |
Dear All,
I want to do a NRT calculation using NBO3 and Gaussian9. I am using the command
pop=NBORead
Molecular specification
$NBO NRT $End
but this is not giving me the NRT bond order. What do u suggest to get the NRT bond order.(covalent/ionic/total)
Thanks !! |
Sarah M
Unregistered guest
| | Posted on Wednesday, December 05, 2012 - 7:01 pm: | |
can anyone answer why the computer calculated bond length of O2 is 1.5 while its real bond length is 2? |
Gihan Kaushyal
Unregistered guest
| | Posted on Wednesday, January 16, 2013 - 3:33 am: | |
can any one tell me how to run liquid state calculations in gaussian 03 (keyword) |
Mech_engineer
Unregistered guest
| | Posted on Sunday, December 15, 2013 - 9:38 am: | |
Hi, I just started to use Gaussian03 for my research. (My major is mechanical engineering and no one in my lab have no experience on this program before... )
I have problem about simple CsCl optimization program.
I struggled to fix this for 1 week and couldn't finished this...
Would you please help me to find out what is wrong??
* I used https://bse.pnl.gov/bse/portal for basic sets(3-21G) and just ctrl+c and ctrl+v on my program
%mem=64mw
%nproc=4
#t MP2/GEN PSEUDO=READ OPT FREQ
cscl optimization
0 1
Cs 0.000000 0.000000 0.000000
Cl 0.000000 0.000000 2.000000
Cl 0
S 3 1.00
1376.4000000 0.0645827
207.8570000 0.3803630
45.1554000 0.6781900
SP 3 1.00
60.8014000 -0.0987639 0.1085980
13.9765000 0.0511338 0.4586820
3.8871000 0.9913370 0.6019620
SP 2 1.00
1.3529900 -0.2224010 0.2192160
0.5269550 1.1825200 0.8223210
SP 1 1.00
0.1667140 1.0000000 1.0000000
****
Cs 0
S 3 1.00
15525.8660000 0.0607240
2349.0055000 0.3658420
516.2355500 0.6920470
S 3 1.00
687.5050500 -0.1102130
67.1911570 0.7272030
27.9920030 0.3401430
S 3 1.00
60.1681880 -0.2753150
10.8686940 0.8901280
4.7407050 0.2648630
S 3 1.00
9.8871630 -0.3688270
2.3693430 0.8325820
1.1416760 0.3887890
S 3 1.00
1.7690780 -0.3409420
0.3836200 0.7000970
0.1713060 0.4934520
S 2 1.00
0.2118490 -0.2750220
0.0403240 0.1936040
S 1 1.00
0.0170580 1.0000000
P 3 1.00
1024.2833000 0.0791850
239.6488900 0.4199330
71.2555480 0.6432510
P 3 1.00
139.4586400 -0.0331230
25.8108100 0.3891080
10.1394520 0.6790330
P 3 1.00
4.3242440 0.3816690
1.9364150 0.5769760
0.8145050 0.1154050
P 1 1.00
0.5945840 1.0000000
P 1 1.00
0.2749920 1.0000000
P 1 1.00
0.1115530 1.0000000
D 3 1.00
144.0513900 0.1118300
40.5051460 0.4768350
13.0862440 0.5954170
D 3 1.00
7.3715780 0.2537250
2.7248240 0.5788860
1.0266780 0.3325980
**** |
Anonymous
| | Posted on Tuesday, June 16, 2015 - 6:24 pm: | |
i am trying to do the simple optimization of Pt2O, can someone tell me how i can have both basics sets LANL2DZ for Pt and 6-311G(d) for O ) |
Anonymous
| | Posted on Saturday, June 27, 2015 - 12:18 pm: | |
Hi,
I'm doing a multilayer ONIOM calculation which optimized successfully, but the frequency will not calculate. Does anyone have any advice? |
