Multiwfn forum / << Multiwfn + CRYSTAL14 >>

Re: << Multiwfn + CRYSTAL14 >>

dummy@example.com (NickD) — Mon, 28 Jan 2019 20:41:40 +0000

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

Re: << Multiwfn + CRYSTAL14 >>

dummy@example.com (sobereva) — Fri, 21 Sep 2018 11:05:26 +0000

Dear Camps,

Currently wavefunction outputted by CRYSTAL is not supported, sorry!

Best regards,

Tian

<< Multiwfn + CRYSTAL14 >>

dummy@example.com (icamps) — Thu, 20 Sep 2018 22:51:16 +0000

Hello,

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

Regards,

Camps