4.8 Hartree-Fock and Density-Functional Perturbative Corrections

4.8.2 Examples

(May 16, 2021)

Example 4.24  Input for a HFPC single-point calculation.

$molecule
   0 1
   H
   H   1   0.75
$end

$rem
   EXCHANGE     hf
   BASIS        cc-pVDZ  ! primary basis
   HFPT_BASIS   cc-pVQZ  ! secondary basis
   PURECART     1111     ! set to purecart of the target basis
   HFPT         true
   GEN_SCFMAN   false    ! runs in the old SCF code
$end

View output

Example 4.25  Input for a DFPC single-point calculation.

$molecule
   0 1
   H
   H   1   0.75
$end

$rem
   METHOD           blyp               ! primary functional
   DFPT_EXCHANGE    b3lyp              ! secondary functional
   DFPT_XC_GRID     00075000302        ! secondary grid
   XC_GRID          0                  ! primary grid
   HFPT_BASIS       6-311++G(3df,3pd)  ! secondary basis
   BASIS            6-311G*            ! primary basis
   PURECART         1111
   HFPT             true
   GEN_SCFMAN       false
$end

View output