7 votes
Accepted

STO-1G in Gaussian

I don't believe there is a "STO-1G." Even if there were, it would exhibit poor performance. The STO-nG basis sets were first published by Hehre, Stewart, and Pople in 1969: "Self-...
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3 votes
Accepted

Variational (Rayleigh-Ritz) method and multielectron wavefunction

One Electron Starting with your trial wavefunction: $$ \Phi = \sum^k_{i=1} c_i \chi_i, $$ you seem to be thinking about one-electron orbitals $\chi_i(r)$ which will add up to a one-electron molecular ...
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  • 1,879
1 vote

If you are doing an ONIOM calculation in Gaussian, how do you add both custom MM parameters and a custom basis set using GEN and Amber=SoftFirst?

I've decided to troubleshoot the issue presented earlier, and feel it might benefit others to spare them the headaches through an easily google-able problem. If using JUST the gen keyword... After the ...
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  • 49

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