attachment:sapt_proc.py of AJMPublic/camcasp/psi4-testing

Attachment 'sapt_proc.py'

   1     if (sapt_dft_functional != "HF") and ((mon_a_shift == 0.0) or (mon_b_shift == 0.0)):
   2         raise ValidationError('SAPT(DFT): must set both "SAPT_DFT_GRAC_SHIFT_A" and "B".')
   3 
   4     if (core.get_option('SCF', 'REFERENCE') != 'RHF'):
   5         raise ValidationError('SAPT(DFT) currently only supports restricted references.')

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