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-...
- 26.8k
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 ...
- 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 ...
- 49
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