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Re: Converting Gaussian chk/fchk files to PUNCH files

Thomas Pijper
thomaspijper@hotmail.com


Dear Rami,

There is a small program named Gaussian2GAMESS that can be used to extract orbital data and Hessian data from fchk files. I've attached it to this message. Note that it wasn't designed to deal with large systems.

In addition, Chemcraft is able to open fchk files and convert the orbital data (not Hessian data) to Firefly's format.


Kind regards,
Thom



On Tue Nov 22 '16 9:07pm, Rami wrote
------------------------------------
>Hello,

>Is there a program that can convert gaussian chk or fchk files to PUNCH files? The reason I am asking is because I am running CASSCF calculations using G09 and I would like to use my current active space for subsequent Firefly calculations. I would like to avoid reconstructing the active space from scratch.

>Thank you,
>Rami

This message contains the 262 kb attachment
[ Gaussian2GAMESS.zip ] Gaussian2GAMESS


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