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Dear Tian,
I calculated the TrESP charges using Multiwfn after performing TD-DFT calculations in ORCA. When I load the .chg file, I am getting,
Sum of all atomic charges: -0.000001
Component of electric dipole moment:
X= -3.400656 a.u. ( -8.643605 Debye )
Y= -0.813395 a.u. ( -2.067445 Debye )
Z= -0.189457 a.u. ( -0.481550 Debye )
Total electric dipole moment: 3.501709 a.u. ( 8.900457 Debye )
but within the ORCA, it is printed as:
-----------------------------------------------------------------------------
ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
-----------------------------------------------------------------------------
State Energy Wavelength fosc T2 TX TY TZ
(cm-1) (nm) (au**2) (au) (au) (au)
-----------------------------------------------------------------------------
1 16212.1 616.8 0.608305451 12.35258 3.41287 0.81815 0.18857
Clearly, the transition dipole signs from Multiwfn and ORCA do not match. The same issue when I use Gaussian also. Hope you understand the question.
Best,
Sayan
Dear Tian,
Thank you very much for developing and maintaining such a great program. Multiwfn’s ability to work with many different quantum chemistry packages is really impressive.
I noticed something unusual when using TrESP charges from quantum chemistry software like Gaussian or ORCA, followed by transition density analysis in Multiwfn. The transition dipole calculated by projecting the charges onto atomic positions seems to point in a different direction compared to the transition dipole moment vector reported by the quantum chemistry software.
I understand the direction of the transition dipole can be arbitrary due to phase conventions, but since both results are based on the same wavefunction, I expected consistency. It seems there may be a sign mismatch in how Multiwfn interprets the transition density compared to the original quantum chemistry software.
Thanks.
Best regards,
Sayan
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