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#1 Re: Multiwfn and wavefunction analysis ? When ECP is used, net charge is introduced in Fuzzy atomic analysis. ? 2021-12-06 02:32:53
Dear Tian Lu,
Thank you for your help!! I change the Multiwfn version from 3.7 to 3.8. The problem has been solved.
Best wishes,
Bo Tang
#2 Multiwfn and wavefunction analysis ? When ECP is used, net charge is introduced in Fuzzy atomic analysis. ? 2021-12-03 08:10:57
- TBHU4566
- Replies: 2
Recently, I do some test by ORCA. The system is an I2(iodine) molecule. I transfer the .gbw to .molden file. And I also change the nuclear charge of I from 53 to 25. But when I use Fuzzy atomic analysis (function 15 in Multiwfn), wrong dipole moment is obtained. And the net charge is -56.0000. If I change the nuclear charge of I to 53, the net charge is +56.0000. I don't know why?
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