input.dat

#! BH single points, checking that program can run multiple instances of 
#! DETCI in a single input, without an intervening clean() call

molecule bh {
  B
  H 1 1.23
}


set {
  basis cc-pVDZ
  docc [3, 0, 0, 0]
  mp_type conv
}

ecisd  = energy('cisd')
ecisdt = energy('cisdt')
emp3   = energy('mp3')
emp4   = energy('mp4')


set qc_module detci

ecisd  = energy('cisd')
ecisdt = energy('cisdt')
emp3   = energy('mp3')
emp4   = energy('mp4')