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Results tagged with gaussian
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user 4401
For questions related to the Gaussian electronic structure program
4
votes
0
answers
69
views
Gaussian warning [closed]
I am running an ONIOM optimization calculation on GAUSSIAN software and when I open the LOG file I get a warnig saying:
ConnectionGlob::Parse_BINK0 failure reading archive entry
and on other systems using …
- 599
7
votes
1
answer
461
views
Loop calculation in Gaussian
I want to run multiple jobs on Gaussian using windows. I know it is possible to do so on Linux. But can we perform a loop in Gaussian with Windows? …
- 599
8
votes
1
answer
243
views
Symmetry group of p-benzoquinone
In the literature, the point group of p-benzoquinone is $D_{2h}$, but when I optimize this molecule in the ground state with Gaussian software, I obtain the $C_s$ group symmetry. …
- 599
10
votes
1
answer
2k
views
How to eliminate imaginary frequencies during a Gaussian geometry optimization?
When conducting a minimization on Gaussian software, What are the procedures used to eliminate imaginary frequencies if we have already found a stationary point? …
- 599
6
votes
2
answers
777
views
Geometry optimization with Moller-Plesset MP4
Can we optimize a molecular structure using Moller-Plesset MP4 method on GAUSSIAN software? If yes what keyword do we have to add? …
- 599
2
votes
0
answers
12
views
Calculation with ONIOM and Grimme's Empirical Dispersion Correction
I am currently working, with Gaussian G09 software, on an ONIOM calculation using the EmpiricalDispersion=GD3 keyword with the B3LYP functional. …
- 599