PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

try to use JOB macrolanguage (available in the "Downloads" section) to automate the process.

Best regards,
Alex Granovsky


On Sat Feb 16 '08, Tae-Yun Park wrote
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>Dear PCGAMESS users,

>I wonder if anyone of you performs Raman calculations with PCGAMESS. In this case, to my best knowledge at this time, I need to perform two steps separately, i.e. OPT & FREQ as a first step and then RAMAN as a second step.

>Especially, I need to manually copy the energy & Hessian information obtained from the punch file of the first step and then paste into the input file of the second step to do the Raman calculation.

>I wonder if there is any way to automize the first step and the second step, which can avoid the manual copy and paste process.

>Any comment would be greatly appreciated.

>Many thanks in advance.

>Tae-Yun Park
>