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#1 2018-11-02 07:13:25

julieborah66
Member
Registered: 2018-09-17
Posts: 14

Queries to .chg file

Hello everyone,
I have a question on the .chg file generated by Multiwfn. Sir, I made a calculation on orca using the polarized continuum model using a dielectric constant of 80(water). I got the output converted to .wfn file. Now, when I calculate the CM5 or any other charges, using the .wfn file generated, does the .chg file take into consideration the dielectric constant value of water?

Last edited by julieborah66 (2018-11-02 07:39:10)

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#2 2018-11-02 09:26:29

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 134
Website

Re: Queries to .chg file

The PCM model affects the wavefunction recorded in the .wfn flie, therefore, in this case the atomic charges in the .chg file have reflected the influence of PCM model on charge distribution.

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