New answers tagged quantum-chemistry
4
votes
Kill or let be: Is this calculation stuck or just very slow?
"I don't know if the calculation is just stuck and wasting compute resources, or if it is actually still working."
When that happens, I log into the compute node and run the ...
- 33.1k
10
votes
Software for quantum electrodynamics?
GRASP
Allow me to introduce you to GRASP, a software that was written largely by now 92-year-old Ian Grant and now 94-year old (5 days from now) Charlotte Froese Fischer whose PhD supervisor was ...
- 33.1k
5
votes
Is it okay to use semi-empirical methods to optimize structures if I perform high-level energy calculations?
I generally try to use the most accurate methods that my resources will allow me to use, within a reasonable budget for the desired accuracy.
If you're interested in 20 water molecules or 60 atoms (...
- 33.1k
4
votes
Accepted
Comparison between the ordering of Molecular Orbital coefficients between Gaussian and PySCF
Answer for basis function conventions:
What you've concluded is correct, but there are more rules for a general basis set (e.g. def2-TZVP, cc-pVTZ):
(1) The order of MO coefficients with angular ...
- 646
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