Example 12.22 Basic EFP-only calculation of benzene dimer in XYZ input format with new EFPMAN2 module. 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) JOBTYPE sp PURECART 2222 EFP_FRAGMENTS_ONLY true EFP_DISP_DAMP 1 EFP_COORD_XYZ 1 $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 $end
Example 12.23 Basic EFP-only calculation of benzene dimer in Euler angle input format with new EFPMAN2 module. EFP parameters are read from the fragment library ($QCAUX/fraglib).
$molecule 0 1 He 5.0 5.0 5.0 $end $rem METHOD hf BASIS 6-31G(d) JOBTYPE sp PURECART 2222 EFP_FRAGMENTS_ONLY true EFP_DISP_DAMP 1 $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 $end
Example 12.24 QM/MM computation of one water molecule in QM part and one water + two ammonia molecules in EFP part. EFP parameters are read from the fragment library ($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) JOBTYPE sp PURECART 2222 EFP_DISP_DAMP 1 $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 12.25 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
BASIS 6-31+G*
METHOD eom-ccsd
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
$end
Example 12.26 QM/MM computation of one water molecule in the QM part and one water + two ammonia molecules in the MM part. The EFP parameters will be taken from the EFP library ($QCAUX/fraglib).
$molecule 0 1 O1 0.47586 0.56326 0.53843 H2 0.77272 1.00240 1.33762 H3 0.04955 -0.23147 0.86452 $end $rem METHOD hf BASIS 6-31G(d) JOBTYPE sp 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 12.27 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 BASIS 6-31+G* EFP_FRAGMENTS_ONLY false PURECART 2222 UNRESTRICTED true SCF_CONVERGENCE 8 METHOD cis(d) 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