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Dear Tian Lu,
Thank you very much! Everything is working now!
Best regards,
Timofey
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: -1.0204560273And 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: -2.6674331900Best regards,
Timofey
Pages: 1