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#1 2018-12-18 02:30:40

freshman1234
Member
Registered: 2017-02-23
Posts: 13

the calculation of spin polarization singlet in SCF module

I want to know how to calculate the spin polarization singlet in SCF of MOLCAS. I have tried some times, but the result of calculation is always singlet without spin polarization. The spin polarization singlet is lower 18 kcal/mol than singlet without spin polarization tested in Gaussian09.

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