vibrational envelope for excited states MULA

Posted by M H Palmer on September 19, 2008 at 20:18:40:

The MOLCAS Manual is far from clear over use of MULA.
I have a general point, and a specific point..
general....does anyone have a complete dataset for a run from start, ie basis set, SCF,RASSCF,etc.etc.mula for any polyatomic molecule. An example which would join with the benzene case shown in the manual would be specifically helpful. I could then give it a try with the VERBose outptu to get a better understanding.
Specific....my runs seem to crash after RASSCF because of more than one excited state in linear combination; as for benzene etc, where the pipi* are linear combinations. The program wants me to use the 'RHS' right hand side option. This is mentioned in several places in the Manual, but no directive on how to use it given.
Web search faiuls with MULA generally.
Many thanks

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: The MOLCAS Manual is far from clear over use of MULA. : I have a general point, and a specific point.. : general....does anyone have a complete dataset for a run from start, ie basis set, SCF,RASSCF,etc.etc.mula for any polyatomic molecule. An example which would join with the benzene case shown in the manual would be specifically helpful. I could then give it a try with the VERBose outptu to get a better understanding. : Specific....my runs seem to crash after RASSCF because of more than one excited state in linear combination; as for benzene etc, where the pipi* are linear combinations. The program wants me to use the 'RHS' right hand side option. This is mentioned in several places in the Manual, but no directive on how to use it given. : Web search faiuls with MULA generally. : Many thanks

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