Crystal: frequency calculation
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Dear Crystal Support Team,
I performed frequency calculations using the CPHF method, and I now want to
Insert RAMSPEC and IRSPEC keywords to request IRSPEC.DAT and RAMSPEC.
DAT files so that I can plot the graphs.
My question is: where is the correct location to insert them? -
Dear @Julia-h2o ,
Thank you for your question. You are right that there are many keywords and it is not easy to orient yourself. This is a correct sequence:
EXTERNAL
FREQCALC
RESTART
PREOPTGEOM
FULLOPTG
ENDOPT
INTENS
DIELTENS
5.333073 0.0000 0.0000
0.00000 5.333073 0.0000
0.00000 0.000000 5.333073
IRSPEC
ENDIR
INTRAMAN
INTCPHF
ENDCPHF
RAMSPEC
ENDRAM
ENDFREQ
END