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#1 2019-03-31 21:31:48

ghosh.naren13
Member
Registered: 2019-03-31
Posts: 3

% contribution of a group to each molecular orbital from Qchem output

Dear Tian,
I want  to  calculate % contribution of a group to each molecular orbital like  gausssum (http://gausssum.sourceforge.net/DocBook/ch06s02.html) from Qchem output file 5.1. by Multiwfn.
In gaussian 09 I have successfully do  this with the keyword "pop=full iop(3/33=1,3/36=-1),"  by gausssum"
I have tried to do it with the .fchk file from Qchem with the 8th option of Multiwfn. But failed.
Please let me know how to do this with Multiwfn

Thank you very much.

Dr. Narendra  Nath Ghosh
Research Associate
https://scholar.google.com/citations?us … AAAJ&hl=en
University of Gour Banga
India

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#2 2019-04-01 08:43:27

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 498
Website

Re: % contribution of a group to each molecular orbital from Qchem output

Dear Narendra Nath Ghosh,

It is fairly easy. To calculate orbital composition, if you are a Gaussian user, simply use .fch/fchk as input file for Multiwfn; if you are a Q-Chem user, use .fchk file as input file, notice that before loading Q-Chem .fchk file, you should set "ifchprog" in settings.ini to 2. The way of generating .fchk file via Q-Chem has been explicitly mentioned at the beginning of Chapter 4 of Multiwfn manual.

Then simply follow the examples of orbital composition analysis in Section 4.8. If you encounter any problem, please show me detailed information.

PS: You do not need any additional keywords such as IOp(balabala...), the procedure of using Multiwfn to compute orbital composition is by far easier than any other code.

Best regards,

Tian

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#3 2019-04-02 19:57:37

ghosh.naren13
Member
Registered: 2019-03-31
Posts: 3

Re: % contribution of a group to each molecular orbital from Qchem output

Dear Tian,

Thank you very much. It works nicely.

Best regards,

Narendra

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