#! SAPT calculation on bimolecular complex where monomers are unspecified
#! so driver auto-fragments it. Basis set and auxiliary basis sets are
#! assigned by atom type.

memory 200 mb

molecule dimer {
0 1
N  -1.578718  -0.046611   0.000000
N   1.578718   0.046611   0.000000
H  -2.158621   0.136396  -0.809565
H   0.849471  -0.658193   0.000000
H  -2.158621   0.136396   0.809565
H  -0.849471   0.658193   0.000000
H   2.158621  -0.136396  -0.809565
H   2.158621  -0.136396   0.809565
units angstrom
}

# Just as the basis must be specified after each molecule {...} block, the
#   auto-fragment function that redefines the molecule into a fragmented
#   molecule must be placed before the basis set in the input file
auto_fragments('')

# Effectively "set basis heavy-aug-cc-pvdz"
basis {
   assign   aug-cc-pvdz       # All atoms use this orbital basis now
   assign H cc-pvdz           # H uses this orbital basis set, the other atoms retain their defaults
}               
df_basis_scf {
   assign   aug-cc-pvdz-jkfit # All atoms use this RI basis for SCF now, too
   assign H cc-pvdz-jkfit     # H uses this fitting basis for SCF, other atoms still use the aDZ-JKFIT
}               
df_basis_sapt {
   assign   aug-cc-pvdz-ri    # All atoms use this RI basis for SAPT now, too
   assign H cc-pvdz-ri        # H uses this fitting basis for SCF, other atoms still use the aDZ-RI
}               

set scf_type df

energy('sapt0')


