Example 11.40 Input for a FDE-HF/cc-pVDZ calculation with monomer expansion of CO embedded in one water molecule, using LDA functionals for the embedding potential.
$molecule 0 1 -- 0 1 C -3.618090 1.376803 -0.020795 O -4.735683 1.525556 0.115023 -- 0 1 O -7.956372 1.485406 0.116792 H -6.992316 1.421133 0.177470 H -8.105846 2.442220 0.111599 $end $rem point_group_symmetry = False METHOD = hf BASIS = cc-pvdz FDE = true MEM_STATIC = 1024 MEM_TOTAL = 2200 $end $fde T_Func TF X_Func Slater C_Func VWN5 expansion mono rhoB_method HF $end
Example 11.41 Input for a superposition of molecular densities with HF/cc-pVDZ of 5 water molecules.
$rem METHOD = HF BASIS = cc-pvdz FDE = true MEM_STATIC = 1024 MEM_TOTAL = 4000 point_group_symmetry = False $end $molecule 0 1 -- 0 1 O 8.67400 -66.68200 -88.40400 H 8.90400 -65.96300 -89.01800 H 9.36700 -67.38600 -88.67300 -- 0 1 O 10.22000 -68.60400 -89.71700 H 10.40700 -68.14800 -90.58500 H 9.58700 -69.25100 -90.08700 -- 0 1 O 8.20100 -70.34800 -90.56300 H 8.40300 -71.24600 -90.20800 H 8.75700 -70.28300 -91.32900 -- 0 1 O 4.44400 -62.52200 -85.97300 H 5.18300 -62.60300 -86.58400 H 4.88700 -62.11200 -85.22800 -- 0 1 O 5.71200 -65.65900 -83.58300 H 5.98900 -65.59500 -84.50500 H 4.99900 -66.31400 -83.64900 $end $fde T_Func TF XC_Func PBE expansion mono Superposition_B true rhoB_method HF $end
Example 11.42 Input for a FDE-ADC(2)/cc-pVDZ calculation in supermolecular expansion of CO embedded in one water molecule. For the embedding potential, the selected functionals are: Thomas-Fermi kinetic energy, and PBE for the exchange-correlation term.
$molecule 0 1 -- 0 1 C -3.618090 1.376803 -0.020795 O -4.735683 1.525556 0.115023 -- 0 1 O -7.956372 1.485406 0.116792 H -6.992316 1.421133 0.177470 H -8.105846 2.442220 0.111599 $end $rem METHOD = adc(2) BASIS = cc-pvdz EE_STATES = 2 FDE = true MEM_STATIC = 1024 MEM_TOTAL = 16000 ADC_DAVIDSON_MAXITER = 100 ADC_DAVIDSON_CONV = 5 point_group_symmetry = False $end $fde T_Func TF XC_Func PBE expansion super rhoB_method HF $end
Example 11.43 Input for a Externally generated potential file to be read in any DFT calculation.
$comment
First: Generates the DFTGRID for the the projection of the potential indicating
use_libqints true // This command will generate the DFTGRIDS.txt
SYM_IGNORE true //
no_reorient true // Orientation should not change in all job runs
Warning: basis set used to generate the dftgrid must be same when external
potential is read.
Second: Run first inital job without PROJ_CAP and then with PROJ_CAP
$end
$molecule
0 1
O 0.0000000000 0.0000000000 0.1210550360
H -0.7527950783 0.0000000000 -0.4706429710
H 0.7527950783 0.0000000000 -0.4706429710
$end
$rem
jobtype sp
exchange b3lyp
correlation none
basis 6-31G*
scf_convergence 8
max_scf_cycles 5000
mem_static 4000
mem_total 42000
molden_format false
SYM_IGNORE true
no_reorient true
$end
@@@
$molecule
read
$end
$rem
jobtype sp
exchange b3lyp
correlation none
basis 6-31G*
scf_convergence 8
max_scf_cycles 5000
mem_static 4000
mem_total 42000
molden_format false
PROJ_CAP -10
SYM_IGNORE true
no_reorient true
$end