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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 ...
Nike Dattani's user avatar
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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 ...
Nike Dattani's user avatar
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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 (...
Nike Dattani's user avatar
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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 ...
jxzou's user avatar
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