Questions tagged [semi-empirical-method]

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6
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1answer
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Are there Exchange integrals in Semiempirical methods?

One of the major features of semiempirical methods is that they significantly reduce the cost of evaluating 2-electron integrals. In general, they follow the formula for HF, but, introduce many ...
5
votes
1answer
64 views

Are there any semiempirical methods that work with heavy alkaline earth metals?

I did some research. Found some semiempirical methods that work even with heavy lanthanide compounds (RM1). But could not find any references to semiempirical methods compatible with the heavier ...
3
votes
0answers
42 views

CNDO/2 clarification

I wrote a piece of code on RHF using Python a while back, and figured I'd extend it to also implement CNDO/2 (yes, I know it's old but I figured it'd be easier for me.) The approximated Fock matrix ...