psi4-data 1:1.1-5 / usr / share / psi4 / samples / mints9 / input.dat

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from __future__ import print_function
#! A test of the basis specification.  Various basis sets are specified outright and in blocks, both
#! orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls
#! qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks
#! that symmetry of the Molecule observes the basis assignment to atoms.

#           cc-pvdz                 aug-cc-pvdz
# BASIS     H  5/ 5   C  14/15      H +4/ 4   C  +9/10
# RIFIT     H 14/15   C  56/66      H +9/10   C +16/20
# JKFIT     H 23/25   C  70/81      H +9/10   C +16/20


molecule mymol {
C    0.0  0.0 0.0
O    1.4  0.0 0.0
H_r -0.5 -0.7 0.0
H_l -0.5  0.7 0.0
}

#set print 3
set basis cc-pvdz

print('[1]    <<<  uniform cc-pVDZ  >>>')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
mymol.print_out()


print('[2]        <<<  RIFIT (default)  >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT', get_global_option('BASIS'))
mymol.print_out()


print('[3]    <<<  cc-pVDZ w/ aug-cc-pVDZ on C  >>>')
basis dz_PLUS {  # basis block resets BASIS to DZ_PLUS
    assign cc-pvdz
    assign c aug-cc-pvdz
}
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
mymol.print_out()


print('[4]        <<<  RIFIT (default)  >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT', get_global_option('BASIS'))
mymol.print_out()


print('[5]    <<<  cc-pVDZ w/ aug-cc-pVDZ on C, H_R  >>>')
basis dz_PLUSplus {
    assign cc-pvdz
    assign c aug-cc-pvdz
    assign h_r aug-cc-pvdz
}
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
mymol.print_out()


print('[6]    <<<  RIFIT (custom: force cc-pVDZ on H, default on C, O)  >>>')
df_basis_mp2 dz_PLUSplusRI {
    #assign aug-cc-pvdz-ri
    assign h cc-pvdz-ri
}
#wert = psi4.BasisSet.pyconstruct_auxiliary(mymol, 'DF_BASIS_MP2', 'dz_plusplusri', 'RIFIT', 'dz_plusplus')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', get_global_option('DF_BASIS_MP2'), 'RIFIT', get_global_option('BASIS'))
mymol.print_out()


print('[7]    <<<  cc-pVDZ w/ aug-cc-pVDZ on C, H  >>>')
basis dz_PLUSplusplus {
    assign cc-pvdz
    assign c aug-cc-pvdz
    assign h aug-cc-pvdz
}
#wert = psi4.BasisSet.pyconstruct_orbital(mymol, 'BASIS', 'dz_plusplusplus')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
mymol.print_out()


print('[8]        <<<  JKFIT (default)  >>>')
#wert = psi4.BasisSet.pyconstruct_auxiliary(mymol, 'DF_BASIS_SCF', '', 'JKFIT', 'dz_plusplusplus')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_SCF', '', 'JKFIT', get_global_option('BASIS'))
mymol.print_out()

set basis aug-cc-pvdz

print('[9]    <<<  aug-cc-pVDZ  >>>')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', get_global_option('BASIS'))
mymol.print_out()


print('[10]       <<<  JKFIT (default)  >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_SCF', '', 'JKFIT', get_global_option('BASIS'))
mymol.print_out()


molecule mymol2 {
C    0.0  0.0 0.0
O    1.4  0.0 0.0
H_r -0.5 -0.6 0.3
H_l -0.5  0.6 0.3
H_c -0.5  0.0 0.7
}

set basis dz_plusplusplus

print('[11]   <<<  cc-pVDZ w/ aug-cc-pVDZ on C, H  >>>')
wert = psi4.core.BasisSet.build(mymol2, 'BASIS', get_global_option('BASIS'))
mymol2.print_out()

molecule hene {
He
Ne 1 2.0
}

basis disguised5z {
    assign cc-pv5z
}

set_global_option('DF_BASIS_MP2', '')  # clear df_basis_mp2 {...} to get autoaux below

print('[12]   <<<  cc-pV5Z on HeNe  >>>')
wert = psi4.core.BasisSet.build(hene, 'BASIS', get_global_option('BASIS'))
hene.print_out()

print('[13]   <<<  RI for cc-pV5Z on HeNe  >>>')
wert = psi4.core.BasisSet.build(hene, 'DF_BASIS_MP2', '', 'RIFIT', get_global_option('BASIS'))
hene.print_out()

print('[14]   <<<  impossible JK for cc-pV5Z on HeNe  >>>')
error_tripped = 0
try:
    wert = psi4.core.BasisSet.build(hene, 'DF_BASIS_SCF', '', 'JKFIT', get_global_option('BASIS'))
except qcdb.BasisSetNotFound:
    error_tripped = 1

df_basis_scf uggh {
    assign he DEF2-QZVPP-JKFIT
}

print('[15]   <<<  forced JK for cc-pV5Z on HeNe  >>>')
wert = psi4.core.BasisSet.build(hene, 'DF_BASIS_SCF', '', 'JKFIT', get_global_option('BASIS'))
hene.print_out()


#  Basis Set: CC-PV5Z
#    Blend: CC-PV5Z
#    Number of shells: 15
#    Number of basis function: 55
#    Number of Cartesian functions: 70
#    Spherical Harmonics?: true
#    Max angular momentum: 4
#  Basis Set: CC-PV5Z
#    Blend: CC-PV5Z
#    Number of shells: 21
#    Number of basis function: 91
#    Number of Cartesian functions: 126
#    Spherical Harmonics?: true
#    Max angular momentum: 5


#  Basis Set: CC-PV5Z-RI
#    Blend: CC-PV5Z-RI
#    Number of shells: 21
#    Number of basis function: 91
#    Number of Cartesian functions: 126
#    Spherical Harmonics?: true
#    Max angular momentum: 5
#  Basis Set: CC-PV5Z-RI
#    Blend: CC-PV5Z-RI
#    Number of shells: 39
#    Number of basis function: 193
#    Number of Cartesian functions: 287
#    Spherical Harmonics?: true
#    Max angular momentum: 6


# No HE
#  Basis Set: CC-PV5Z-JKFIT
#    Blend: CC-PV5Z-JKFIT
#    Number of shells: 32
#    Number of basis function: 146
#    Number of Cartesian functions: 216
#    Spherical Harmonics?: true
#    Max angular momentum: 6


#  Basis Set: DEF2-QZVPP-JKFIT
#    Blend: DEF2-QZVPP-JKFIT
#    Number of shells: 9
#    Number of basis function: 23
#    Number of Cartesian functions: 25
#    Spherical Harmonics?: true
#    Max angular momentum: 2
#  Basis Set: DEF2-QZVPP-JKFIT
#    Blend: DEF2-QZVPP-JKFIT
#    Number of shells: 25
#    Number of basis function: 77
#    Number of Cartesian functions: 93
#    Spherical Harmonics?: true
#    Max angular momentum: 4


#  Basis Set: DEF2-QZVPP-RI
#    Blend: DEF2-QZVPP-RI
#    Number of shells: 15
#    Number of basis function: 47
#    Number of Cartesian functions: 56
#    Spherical Harmonics?: true
#    Max angular momentum: 3
#  Basis Set: DEF2-QZVPP-RI
#    Blend: DEF2-QZVPP-RI
#    Number of shells: 33
#    Number of basis function: 141
#    Number of Cartesian functions: 191
#    Spherical Harmonics?: true
#    Max angular momentum: 5

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