I'm trying to run a PBC calculation of organic compound crystals.
My input is:
#opt freq ub3lyp/6-31g(d) geom=(nodistance.noangle) pop=regular scf=direct
Immediately, I got error massage #2070 ; The processing of the last ended abnormally. All processing has been aborted. The output file ill now open. Please see the end o the output file for additional information.
Is the setting wrong?
Please tell me about how to calculate the entropy of crystals.
Kanji