Example 6.57 Single-point v2RDM/STO-3G energy computation.
$molecule
0 1
O 0.0000 0.0000 0.1173
H 0.0000 0.7572 -0.4692
H 0.0000 -0.7572 -0.4692
$end
$rem
BASIS sto-3g
AUX_BASIS rimp2-vdz
METHOD rdm
UNRESTRICTED false
RDM_POSITIVITY dqg
RDM_CONSTRAIN_SPIN true
RDM_MU_UPDATE_FREQUENCY 200
RDM_EPS_CONVERGENCE 4
RDM_E_CONVERGENCE 4
RDM_MAXITER 500000
RDM_TAU 10
RDM_PRINT 1
$end
Example 6.58 Single-point v2RDM/STO-3G energy computation with frozen core orbital.
$molecule
0 1
O 0.0000 0.0000 0.1173
H 0.0000 0.7572 -0.4692
H 0.0000 -0.7572 -0.4692
$end
$rem
JOBTYPE sp
BASIS sto-3g
AUX_BASIS rimp2-vdz
METHOD rdm
UNRESTRICTED false
RDM_POSITIVITY dqg
RDM_CONSTRAIN_SPIN true
RDM_MU_UPDATE_FREQUENCY 200
RDM_EPS_CONVERGENCE 4
RDM_E_CONVERGENCE 4
RDM_MAXITER 500000
RDM_TAU 10
RDM_PRINT 1
$end
$rdm_active_space
¯1 0 0 0¯¯! frozen orbitals
¯0 0 0 0¯¯! restricted orbitals
¯3 0 2 1¯¯! active orbitals
$end
Example 6.59 Single-point v2RDM-CASSCF/cc-pVDZ energy and gradient computation.
$molecule
0 1
O 0.0000 0.0000 0.1173
H 0.0000 0.7572 -0.4692
H 0.0000 -0.7572 -0.4692
$end
$rem
JOBTYPE force
BASIS cc-pvdz
AUX_BASIS rimp2-cc-pvdz
METHOD rdm
UNRESTRICTED false
RDM_POSITIVITY dqg
RDM_CONSTRAIN_SPIN true
RDM_MU_UPDATE_FREQUENCY 200
RDM_EPS_CONVERGENCE 4
RDM_E_CONVERGENCE 4
RDM_MAXITER 500000
RDM_TAU 10
RDM_PRINT 1
RDM_ORBOPT_ENERGY_CONVERGENCE 7
RDM_ORBOPT_GRADIENT_CONVERGENCE 4
RDM_ORBOPT_FREQUENCY 500
RDM_ORBOPT_MAXITER 5
$end
$rdm_active_space
¯0 0 0 0 ! frozen orbitals
¯1 0 0 0 ! restricted orbitals
¯3 0 2 1 ! active orbitals
$end
Example 6.60 Single-point MC-PDFT/cc-pVDZ energy computation with v2RDM-CASSCF optimized RDMs.
$molecule 0 1 H H 1 0.6 $end $rem method = rdm(pdft) pdft_exchange = s pdft_correlation = vwn1rpa basis = cc-pvdz aux_basis = rimp2-cc-pvdz xc_grid = 000075000302 rdm_optimize_orbitals = false rdm_e_convergence = 6 rdm_print = 1 $end