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Input files for MESX or MECI calculations

1 Input files for MESX or MECI calculations
Seiji Mori June 27, 2018, 6:01 p.m. #34

- In the MESX or MECI calculations, (https://afir.sci.hokudai.ac.jp/documents/manual/37) we need to define a Second Input, where we explicitly specify the level of theory and the charge and spin of the other PES that is going to cross the first one. But what we don't see in the manual is how to specify the extra Gaussian input in our second Input, i.e., if we need also to repeat the specification of the extra keywords and lines, like when you define your own basis sets or add ECPs by using a GenECP keyword to the Second Input? or we do not need to repeat that and rather specify in the first input file (the ones defines in the previous GauInpB) ?

https://afir.sci.hokudai.ac.jp/documents/manual/20

 

Thank you very much again.

 

  • Re:
    Satoshi Maeda

    In OptX calculations, the common GauInpB is used  for both of the two states.