Example 11.28 Basic EFP-only calculation of benzene dimer in XYZ input format. EFP parameters are read from the fragment library ($QCAUX/fraglib).
$comment Pure EFP energy computation on benzene dimer $end $molecule 0 1 He 5.0 5.0 5.0 $end $rem METHOD hf BASIS 6-31G(d) EFP_FRAGMENTS_ONLY true EFP_DISP_DAMP 1 EFP_COORD_XYZ 1 PURECART 2222 $end $efp_fragments BENZENE_L A01C -0.07088 -2.35729 1.06421 A02C 0.75298 -3.00688 0.16337 A03C 0.51391 -2.89905 -1.19436 BENZENE_L A01C -1.72945 1.38131 -0.01219 A02C -0.47330 1.37787 -0.59037 A03C 0.65547 1.37017 0.20840 $end
Example 11.29 Basic EFP-only calculation of benzene dimer in Euler angle input format with new EFPMAN2 module. EFP parameters are read from the fragment library ($QCAUX/fraglib).
$molecule 0 1 He 5.0 5.0 5.0 $end $rem METHOD hf BASIS 6-31G(d) EFP_FRAGMENTS_ONLY true EFP_DISP_DAMP 1 PURECART 2222 $end $efp_fragments BENZENE_L -0.30448173 -2.24210052 -0.29383131 -0.642499 1.534222 -0.568147 BENZENE_L -0.60075437 1.36443336 0.78647823 3.137879 1.557344 -2.568550 $end
Example 11.30 QM/MM computation of one water molecule in QM part and one water + two ammonia molecules in EFP part. EFP parameters are read from the fragment library ($QCAUX/fraglib).
$molecule 0 1 O 0.0000 0.0000 0.2243 H -1.4233 0.0000 -0.8973 H 1.4233 0.0000 -0.8973 $end $rem METHOD hf BASIS 6-31G(d) EFP_DISP_DAMP 1 PURECART 2222 $end $efp_fragments WATER_L -2.12417561 1.22597097 -0.95332054 -2.902133 1.734999 -1.953647 AMMONIA_L 1.04358758 1.90477190 2.88279926 -1.105309 2.033306 -1.488582 AMMONIA_L -4.16795656 -0.98129149 -1.27785935 2.526442 1.658262 -2.742084 $end
Example 11.31 EOM-IP-CCSD/EFP calculation; CN radical hydrated by 6 waters.
$comment
EOM-IP/EFP; CN radical hydrated by 6 waters
all active orbitals and frozen core are tested
$end
$molecule
-1 1
C 1.004122 2.504092 -0.325463
N 0.816221 2.319773 0.780625
$end
$rem
METHOD eom-ccsd
BASIS 6-31+G*
EFP_FRAGMENTS_ONLY false
PURECART 2222
SCF_CONVERGENCE 8
IP_STATES 4
EFP 1
EOM_FAKE_IPEA true
CCMAN2 false
EFP_EXREP 0
$end
$efp_fragments
WATER_L 1.12736608 -1.43556954 -0.73517708 -1.45590530 2.99520330 0.11722720
WATER_L 1.25577919 0.62068648 -2.69876653 2.56168924 1.26470722 0.33910203
WATER_L 3.76006184 -1.03358049 0.45980636 -1.53852111 2.58787281 -1.98107746
WATER_L 4.81593067 2.87535152 -0.24524178 -1.86802100 0.73283467 -2.17837806
WATER_L 4.07402278 0.74020006 -1.92695949 2.21177738 1.69303397 -2.30505848
WATER_L 3.60104027 1.35547341 1.88776964 0.43895304 1.25442317 1.07742578
$end
Example 11.32 Excited states of formaldehyde with 6 EFP water molecules by CIS(D).
$molecule 0 1 C1 1.063245 2.026797 0.433887 O2 1.115445 1.079872 1.154242 H3 1.094466 3.039490 0.836046 H4 0.983660 1.924177 -0.645223 $end $rem METHOD cis BASIS 6-31+G* EFP_FRAGMENTS_ONLY false PURECART 2222 UNRESTRICTED true SCF_CONVERGENCE 8 CIS_N_ROOTS 4 EFP 1 MEM_STATIC 256 AO2MO_DISK 1000 $end $efp_fragments WATER_L 1.45117729 -1.31271387 -0.39790305 -1.075756 2.378141 1.029199 WATER_L 1.38370965 0.22282733 -2.74327999 2.787663 1.446660 0.168420 WATER_L 4.35992117 -1.31285676 0.15919381 -1.674869 2.547933 -2.254831 WATER_L 4.06184149 2.79536141 0.05055916 -1.444143 0.750463 -2.291224 WATER_L 4.09898096 0.83731430 -1.93049301 2.518412 1.592607 -2.199818 WATER_L 3.96160175 0.71581837 2.05653146 0.825946 1.414384 0.966187 $end
Example 11.33 Fragment pairwise excitation energy decomposition analysis of the first excited state of formaldehyde solvated by two water molecules. TDDFT/EFP
$comment
fragment pairwise excitation energy decomposition analysis
efp_pairwise=1 initiates the analysis
efp_order=1 computes electrostatic contribution to solvatochromic shift
efp_order=2 computes solute and solvent polarization components to solvatochromic shift
results of efp_order=1 job are needed for a proper analysis of efp_order=2 results
$end
$molecule
0 1
C 0.524512 0.000804 0.000092
O -0.666413 0.000723 -0.000022
H 1.085163 -0.934036 -0.000186
H 1.099066 0.923427 -0.000188
$end
$rem
exchange = wb97x
basis 6-31+G*
cis_n_roots 1
cis_triplets = false
jobtype sp
efp_pairwise = 1
efp_order = 1
efp_coord_xyz = 1
point_group_symmetry False
$end
$efp_fragments
water_l
A01O1 -1.815220 2.663988 -0.023113
A02H2 -1.617480 1.725461 0.001936
A03H3 -2.476026 2.736906 -0.714908
water_l
A01O1 0.990542 3.342755 -0.406837
A02H2 1.243548 4.121277 0.093615
A03H3 0.036378 3.313023 -0.310676
$end
@@@
$comment
efp_order=2 computes solute and solvent polarization components to solvatochromic shift
$end
$molecule
READ
$end
$rem
exchange = wb97x
basis 6-31+G*
jobtype sp
cis_n_roots 1
cis_triplets = false
efp_pairwise = 1
efp_order = 2
efp_coord_xyz = 1
point_group_symmetry False
$end
$efp_fragments
water_l
A01O1 -1.815220 2.663988 -0.023113
A02H2 -1.617480 1.725461 0.001936
A03H3 -2.476026 2.736906 -0.714908
water_l
A01O1 0.990542 3.342755 -0.406837
A02H2 1.243548 4.121277 0.093615
A03H3 0.036378 3.313023 -0.310676
$end
Example 11.34 Fragment pairwise excitation energy decomposition analysis of the first excited state of formaldehyde solvated by two water molecules. EOM-CCSD/EFP via ccman2
$comment
fragment pairwise excitation energy decomposition analysis
efp_pairwise=1 initiates the analysis
efp_order=1 computes electrostatic contribution to solvatochromic shift
$end
$molecule
0 1
C 0.524512 0.000804 0.000092
O -0.666413 0.000723 -0.000022
H 1.085163 -0.934036 -0.000186
H 1.099066 0.923427 -0.000188
$end
$rem
method eom-ccsd
ee_singlets 2
ccman2 true
exchange = hf
basis 6-31+G*
jobtype sp
efp_pairwise = 1
efp_order = 1
efp_coord_xyz = 1
point_group_symmetry False
$end
$efp_fragments
water_l
A01O1 -1.815220 2.663988 -0.023113
A02H2 -1.617480 1.725461 0.001936
A03H3 -2.476026 2.736906 -0.714908
water_l
A01O1 0.990542 3.342755 -0.406837
A02H2 1.243548 4.121277 0.093615
A03H3 0.036378 3.313023 -0.310676
$end
@@@
$comment
efp_order=2 computes polarization contributions to solvatochromic shift
$end
$molecule
READ
$end
$rem
method eom-ccsd
ee_singlets 2
ccman2 true
exchange = hf
basis 6-31+G*
jobtype sp
efp_pairwise = 1
efp_order = 2
efp_coord_xyz = 1
point_group_symmetry False
$end
$efp_fragments
water_l
A01O1 -1.815220 2.663988 -0.023113
A02H2 -1.617480 1.725461 0.001936
A03H3 -2.476026 2.736906 -0.714908
water_l
A01O1 0.990542 3.342755 -0.406837
A02H2 1.243548 4.121277 0.093615
A03H3 0.036378 3.313023 -0.310676
$end