6.8 Direct Random Phase Approximation Methods

6.8.1 dRPA Job Control

(May 16, 2021)

CLENSHAW_NGRID
       Number of grid points for the Curtis-Clenshaw quadrature.
TYPE:
       INTEGER
DEFAULT:
       40
OPTIONS:
      
RECOMMENDATION:
       Use default.

Example 6.22  Example of RI-DRPA with RHF orbitals applied to a water dimer

$molecule
   0  1
   O   -2.766559    0.187083    0.566918
   H   -3.696304    1.179189   -0.642507
   H   -3.395838   -1.509891    0.389284
   O    2.587035    0.275900   -0.746442
   H    3.579141    0.918407    0.633058
   H    0.852266    0.311805   -0.156847
$end

$rem
   METHOD            RIDRPA
   BASIS             cc-pvdz
   AUX_BASIS_CORR    rimp2-cc-pvdz
   UNRESTRICTED      false
   THRESH            14
   INPUT_BOHR        true
   SCF_CONVERGENCE   8
   SCF_ALGORITHM     gdm
   MAXSCF            1000
   SCF_GUESS         sad
   SYMMETRY          false
   CLENSHAW_NGRID    40 !number of grid points for the Curtis-Clenshaw quadrature
$end

View output