Re: write a molden file for caspt2 or mrci calculation


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Posted by J.J on October 31, 2014 at 01:00:27:

In Reply to: Re: write a molden file for caspt2 or mrci calculation posted by Valera on November 04, 2013 at 14:31:18:

Only you have to link the *.Pt2Orb file with the INPORB
for a RASSCF calculation, for example

>COPY /PATH/TO/FILE/file.Pt2Orb INPORB
&RASSCF
ITERations=0,0

Has to be a RASSCF calculation, because in SCF the occupation
numbers are automatically set to 2. If you wanna generate the
wfn file from the orbital files of a CASPT2, MRCI or CASSCF
calculations you can use the program MOLDEN2AIM written by
Wenli Zou's.

http://people.smu.edu/wzou/program

or you can write a script in perl that do that.


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