Commit 30cb8c3b authored by Alexander.Zech's avatar Alexander.Zech

add template for geometry optimization

parent 0c975a03
......@@ -11,32 +11,38 @@ pc = ("-7.9563726699 1.4854060709 0.1167920007 -0.8\n"
"-6.9923165534 1.4211335985 0.1774706091 0.4\n"
"-8.1058463545 2.4422204631 0.1115993752 0.4")
defaults = {"basis" : "cc-pVDZ",
"charge" : 0,
"charge_tot" : 0,
"charge_a" : 0,
"charge_b" : 0,
"expansion" : "SE",
"frag_a" : A,
"frag_b" : B,
"memory" : 15000,
# "method" : "HF",
"molden" : "false",
"multiplicity" : 1,
"multiplicity_tot" : 1,
"multiplicity_a" : 1,
"multiplicity_b" : 1,
"nstates" : 0,
"t_func" : "TF",
"xc_func" : "PBE",
"x_func" : "Slater",
"c_func" : "VWN5",
"xc_func_b" : "PBE",
"xyz" : A,
"print_orbitals" : 15,
"point_charges" : pc,
"aux_memory" : 20000,
"comment" : "generated from CCJob.Templates"
defaults = {
"basis" : "cc-pVDZ",
"charge" : 0,
"charge_tot" : 0,
"charge_a" : 0,
"charge_b" : 0,
"expansion" : "SE",
"frag_a" : A,
"frag_b" : B,
"memory" : 15000,
"method" : "HF",
"molden" : "false",
"multiplicity" : 1,
"multiplicity_tot" : 1,
"multiplicity_a" : 1,
"multiplicity_b" : 1,
"nstates" : 0,
"t_func" : "TF",
"xc_func" : "PBE",
"x_func" : "Slater",
"c_func" : "VWN5",
"xc_func_b" : "PBE",
"xyz" : A,
"print_orbitals" : 15,
"point_charges" : pc,
"aux_memory" : 20000,
"comment" : "generated from CCJob.Templates",
"opt_conv_energy" : 150,
"opt_conv_displace": 1200,
"opt_conv_grad" : 300,
"opt_max_cycles" : 50,
"opt_dmax" : 300
}
ADC = Template("""$$comment
......@@ -1010,3 +1016,45 @@ $charge_b $multiplicity_b
$frag_b
$$end
""")
opt_freq_std = Template("""$$comment
$comment
$$end
$$rem
jobtype = opt
method = $method
basis = $basis
thresh = 14
use_libqints = 1
mem_static = 1024
mem_total = $memory
geom_opt_tol_energy = $opt_conv_energy !default: 150
geom_opt_tol_displacement = $opt_conv_displace !default: 1200
geom_opt_tol_gradient = $opt_conv_grad !default: 300
geom_opt_max_cycles = $opt_max_cycles !default: 50
geom_opt_dmax = $opt_dmax !default: 300
$$end
$$molecule
$charge $multiplicity
$xyz
$$end
@@@
$$rem
jobtype = freq
method = $method
basis = $basis
thresh = 14
use_libqints = 1
mem_static = 1024
mem_total = $memory
$$end
$$molecule
read
$$end
""")
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