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#1 2018-04-18 06:30:09

anithaa
Member
Registered: 2018-04-18
Posts: 2

Charge decomposition analysis

Hi
I am trying to obtain charge decomposition for my complex in wb97XD/6-31g* but after loading name of fragment one file console terminates itself with error (which couldn't be seen) even trying with given examples (COBH3, CH3NH2) I get the same problem.

Thank you in advance

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#2 2018-04-18 21:29:10

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 72
Website

Re: Charge decomposition analysis

Hi,

It is really difficult to answer this problem without more detailed information. I have copied all output of CDA analysis for the instance "examples\CDA\COBH3" in the manual, please very carefully compare your output with my attachment to try to address the reason.

CDAexample.txt

By the way, if you first enter console window (e.g. cmd or powershell of Windows system) and then run Multiwfn, even if the program crashes, the window will not be automatically closed. Then from the last prompt in the console window you may be able to find some clues about the problem (it is best if you copy all information in the console window and send them to me).

Best regards,

Tian

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#3 2018-04-19 07:23:51

anithaa
Member
Registered: 2018-04-18
Posts: 2

Re: Charge decomposition analysis

Hi
Thank you for the quick response and I m really sorry for I made mistake while giving name of the fragment, instead of giving path (examples\CDA\COBH3\CO.fch) I just gave name of the fragment (CO.fch) which ended up in self-termination of the console. Now I could plot for all examples and even for my complexes to be investigated. Thank you for establishing valuable and user-friendly software.

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