Multiwfn forum

icamps

Member

Registered: 2018-05-17

Posts: 31

<< 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)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,775

Website

Re: << Multiwfn + CRYSTAL14 >>

Dear Camps,

Currently wavefunction outputted by CRYSTAL is not supported, sorry!

Best regards,

Tian

NickD

Member

Registered: 2019-01-24

Posts: 16

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)