MP2 sample inputsΒΆ
Valence + subvalence 2 calculation. The 19 active occupied Kramers pairs are split in two and the calculation is done in three batches (1..10+1..10, 11..19+1..10, and 11..19+11..19 for I+J). All orbitals with energy above 100 hartree (a.u.) are neglected in the virtual space. No SS integrals are included. Note that the orbitals in the active space need not be consecutive.
.NELECT
80 78
.....
*MP2CAL
.OCCUP
24,32..40
24,32..39
.VIRTUAL
all
all
.VIRTHR
100.0
.INTFLG
1 1 0
.IJTSK
10
