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2
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2
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0
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How do computational chemistry programs determine the irreducible representation of a molecular orbital?
I was coding a simple RHF code to test my understanding of computational chemistry when I stumbled upon this question. How exactly do computer programs like Gaussian, GAMESS-US etc. know which ...
- 1,105
2
votes
1
answer
191
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How do I have to interpret the input to the OCC flag in Molpro?
I'm trying to understand the occupied orbital specification in Molpro. They're specified by the OCC flag, while it's stated in the documentation, that
OCC, m1, m2, ..., mn;
where the ...
- 1,267