<![CDATA[Multiwfn forum / from fchk produce wfx with virtual orbitals]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=1648 Fri, 18 Apr 2025 00:16:52 +0000 FluxBB <![CDATA[Re: from fchk produce wfx with virtual orbitals]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=5045#p5045 You need to modify "subroutine outwfx" in source code file fileIO.f90 of Multiwfn and recompile.
In this subroutine, please note lines including "if (MOocc(imo)/=0D0) " and "if (MOocc(imo)==0D0)", you can easily realize your aim by properly modifying corresponding parts.

]]> Fri, 18 Apr 2025 00:16:52 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=5045#p5045 <![CDATA[from fchk produce wfx with virtual orbitals]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=5044#p5044 Hello, I want to convert an FCHK file from a Gaussian calculation to a WFX file, including both occupied and virtual orbitals. My question is: is this possible?

Thank you very much for your support Best regards,

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