4.7 Dual-Basis Self-Consistent Field Calculations

4.7.5 Examples

Example 4.17  Input for a dual-basis B3LYP single-point calculation.

$molecule
   0 1
   H
   H   1   0.75
$end

$rem
   JOBTYPE             sp
   METHOD              b3lyp
   BASIS               6-31G*
   BASIS2              r64G
   DUAL_BASIS_ENERGY   true
$end

Example 4.18  Input for a dual-basis B3LYP single-point calculation with a minimal 6-4G small basis.

$molecule
   0 1
   H
   H   1   0.75
$end

$rem
   JOBTYPE             opt
   METHOD              rimp2
   AUX_BASIS           rimp2-aug-cc-pVDZ
   BASIS               aug-cc-pVDZ
   BASIS2              racc-pVDZ
   DUAL_BASIS_ENERGY   true
$end

Example 4.19  Input for a dual-basis RI-MP2 geometry optimization.

$molecule
   0 1
   H
   H   1   0.75
$end

$rem
   JOBTYPE             opt
   METHOD              rimp2
   AUX_BASIS           rimp2-aug-cc-pVDZ
   BASIS               aug-cc-pVDZ
   BASIS2              racc-pVDZ
   DUAL_BASIS_ENERGY   true
$end

Example 4.20  Input for a dual-basis RI-MP2 single-point calculation with mixed basis sets.

$molecule
   0 1
   H
   O   1   1.1
   H   2   1.1  1  104.5
$end

$rem
   JOBTYPE             opt
   METHOD              rimp2
   AUX_BASIS           aux_mixed
   BASIS               mixed
   BASIS2              basis2_mixed
   DUAL_BASIS_ENERGY   true
$end

$basis
 H 1
 cc-pVTZ
 ****
 O 2
 aug-cc-pVTZ
 ****
 H 3
 cc-pVTZ
 ****
$end

$basis2
 H 1
 rcc-pVTZ
 ****
 O 2
 racc-pVTZ
 ****
 H 3
 rcc-pVTZ
 ****
$end

$aux_basis
 H 1
 rimp2-cc-pVTZ
 ****
 O 2
 rimp2-aug-cc-pVTZ
 ****
 H 3
 rimp2-cc-pVTZ
 ****
$end