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12:33 AM
posted on June 22, 2022 by seal

Hello, QChem 5.4. Manual mentions the possibility of selectively exciting alpha electrons (as opposed to beta, excited by CVS_IP_STATES by default). However, after trying to specify CVS_IP_ALPHA 1, I get the following error Problem with processed rem input line: CVS_IP_ALPHA 1 CVS_IP_ALPHA (rem variable) is not correct. Please make sure the variable is legal and the spelling is c

 

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