Posts by lsvvt

lsvvt · Multiwfn and wavefunction analysis

Dear Tian Lu,

Thank you very much! Everything is working now!

Best regards,
Timofey

lsvvt · Multiwfn and wavefunction analysis

Dear Tian Lu,

Thanks for the implementation of Local Hartree-Fock exchange energy. I have performed integration over the whole space for the open-shell He atom. Unfortunately, the result is 2 times more than the HF exchange energy given by Gaussian. At the same time, for the open-shell Be atom, the energy in Mulfiwfn is the same as in Gaussian.

Here, the example UHF-He.wfn where the problem is:
UHF-He.wfn

That is RHF-He.wfn results:
RHF-He.wfn

$ echo "1000 2 999 100 4 100" | tr " " "\n" | Multiwfn UHF-He.wfn 2>/dev/null | grep "Final result"
Final result:       -2.0409120547
$ echo "1000 2 999 100 4 100" | tr " " "\n" | Multiwfn RHF-He.wfn 2>/dev/null | grep "Final result"
Final result:       -1.0204560273

And two more examples for Be atom:
UHF-Be.wfn
RHF-Be.wfn

$ echo "1000 2 999 100 4 100" | tr " " "\n" | Multiwfn UHF-Be.wfn 2>/dev/null | grep "Final result"
Final result:       -2.6674331900
$ echo "1000 2 999 100 4 100" | tr " " "\n" | Multiwfn RHF-Be.wfn 2>/dev/null | grep "Final result"
Final result:       -2.6674331900

Best regards,
Timofey

Multiwfn forum

#1 Re: Multiwfn and wavefunction analysis ? Feature request: local Hartree-Fock energy ? 2022-02-20 11:15:58

#2 Re: Multiwfn and wavefunction analysis ? Feature request: local Hartree-Fock energy ? 2022-02-19 19:59:54

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