|Posted on Thursday, January 27, 2005 - 12:42 pm: |
How about a way to tell if a job didn't work, but didn't actually fail either, such as a geometry optimization exceeding the number of steps allowed. In GAMESS, this results in the "all processes ended gracefully" message, and there is no indication that something went wrong from WebMO. Problems such as these aren't known unless you manually browse the raw output!
|Posted on Thursday, January 27, 2005 - 12:50 pm: |
Send me an example of such an output, so I can see if there is any easy way to detect such an 'error'. Thanks!
|Posted on Wednesday, April 12, 2006 - 10:42 am: |
It 's a good habit to manually browse the output in all cases.
|Posted on Tuesday, December 30, 2008 - 9:37 am: |
how i can calculate the second hyperpolarizability using G03
|Posted on Sunday, October 26, 2014 - 10:11 am: |
I am working on a closed ring chiral molecule as cyclopentane, to find surface potential scan for one angle and one dihedral angle.
I am getting convergence problems(errors). My doubts are
1) can we give angles scan from 0 to 180
From this forum discussion i came to know that scan have to be done in between -1 to 179 degrees
2) can we give dihedral angles scan from 0 to 360
if not what could be the range or give some other suggestions
3) How could i mention/specify dummy atoms in a molecule specification. could you suggest some reference regarding this?
Thank you in advance.
Post Number: 425
|Posted on Sunday, October 26, 2014 - 4:40 pm: |
Problems in coordinate scans generally involve linear sets of atoms, i.e. bond angles around 0 or 180. The dihedrals should present no specific problems. The easiest solution is just to avoid angles around 0 or 180. Alternatively, you would need to use dummy atoms to avoid the ambiguity in the coordinate specification. See, for example, "Exploring Chemistry with Gaussian" by Foresman and Frisch.