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#1 2018-09-20 22:51:16

icamps
Member
Registered: 2018-05-17
Posts: 9

<< Multiwfn + CRYSTAL14 >>

Hello,

I wonder if it is possible to use Multiwfn with the CRYSTAL14 wavefunction output.
(some calculations are made for periodic systems)

Regards,

Camps

Last edited by icamps (2018-09-20 22:51:55)

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#2 2018-09-21 11:05:26

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 193
Website

Re: << Multiwfn + CRYSTAL14 >>

Dear Camps,

Currently wavefunction outputted by CRYSTAL is not supported, sorry!

Best regards,

Tian

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#3 2019-01-28 20:41:40

NickD
Member
Registered: 2019-01-24
Posts: 11

Re: << Multiwfn + CRYSTAL14 >>

Hello

I am also using CRYSTAL and a good way to get around this issue is by using CRYSTAL output optimized geometries as input to gamess (free) and generate a *wfn file (single energy calculations). This *wfn file can be read by Multiwfn.

Thank you,

Nick

Last edited by NickD (2019-01-29 13:37:07)

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