Multiwfn forum

Jishnunil

Member

Registered: 2022-02-12

Posts: 7

vibrational analysis with Percent Energy Distribution

Dear Prof. Lu
Is "complete vibrational analysis with Percent Energy Distribution" program available in Multiwfn? If so please inform me.
With best regards
Sincerely
Jis

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: vibrational analysis with Percent Energy Distribution

Dear Jis,

PED is not supported by Multiwfn, you can use other freely available codes, such as Gar2PED, VEDA, MOLVIB, etc.

Best regards,

Tian

Jishnunil

Member

Registered: 2022-02-12

Posts: 7

Re: vibrational analysis with Percent Energy Distribution

Thank u....are the codes capable to read Orca output files?
Jis

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: vibrational analysis with Percent Energy Distribution

I don't know which PED code can deal with ORCA output file...

I have a code named OfakeG (http://www.shanxitv.org/soft/OfakeG/), which is capable of converting output file of frequency analysis task of ORCA to "fake" format of Gaussian output file, but I am not sure if any PED code is compatible with this case.

Jishnunil

Member

Registered: 2022-02-12

Posts: 7

Re: vibrational analysis with Percent Energy Distribution

Thanks a lot Prof. Lu

Jishnunil

Member

Registered: 2022-02-12

Posts: 7

Re: vibrational analysis with Percent Energy Distribution

Dear Prof. Lu
I have tried with OfakeG...it could not serve the purpose.
Best
Jis