input.dat

import sys
sys.path.insert(0, '..')
import resp2


molecule {
  C            0.012220093121    -0.717626540721     0.000000000000
  O           -0.062545506204     0.679938040344     0.000000000000
  H            0.518735639503    -1.098516178616     0.883563931671
  H            0.518735639503    -1.098516178616    -0.883563931671
  H           -1.002097021106    -1.091505681690     0.000000000000
  H            0.811765758420     1.042084199023     0.000000000000
}

set globals {
  basis 6-31g*
}

set resp2 {
    N_VDW_LAYERS       4
    VDW_SCALE_FACTOR   1.4
    VDW_INCREMENT      0.2
    VDW_POINT_DENSITY  1.0
    RESP_A             0.01
    RESP_B             0.1
    CHARGE_GROUPS      [1, 2, 3, 6, 4, 5]

}

energy('scf')
resp2.fit()
oeprop("MULLIKEN_CHARGES")