Restrict Occupation in MCSCF

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ZHIBO LIU

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Dec 8, 2022, 3:54:59 PM12/8/22

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Dear Molpro users,

Hello, I am trying to compute potential energy curves for excited states of He+H. In this specific scenario it may not be really necessary but in general I would like to learn the correct way to use “restrict” to filter configurations when dealing with larger systems.

In my case, I am interested in the potential curves corresponding to He(1s,nl)+H(1s) limits. In the run that has no "restrict" keyword, my orbital 1.1 is the AO on Helium so I added “restrict,1,1,1.1” trying to force only one electron in He 1s, however this input altered my orbital order and the restriction was actually put on Hydrogen, similar result is also given by “restrict,1,1,2.1”. Could you please give me some suggestions of what error my input would be and what should be a correct way of putting constrains on occupation? Is there a more detailed thread I can use as learning material?

Thank you!

My output file is attached.

Best Regards,

Zhibo

single_2.1.out

no_restrict.out

single_1.1.out

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