Example 4.21 Input for a HFPC single-point calculation.
$molecule 0 1 H H 1 0.75 $end $rem JOBTYPE sp EXCHANGE hf BASIS cc-pVDZ ! primary basis HFPT_BASIS cc-pVQZ ! secondary basis PURECART 1111 ! set to purecart of the target basis HFPT true $end
Example 4.22 Input for a DFPC single-point calculation.
$molecule 0 1 H H 1 0.75 $end $rem JOBTYPE sp 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 $end