def test_3b():
"""[3] <<< cc-pVDZ w/ aug-cc-pVDZ on C >>>"""
import psi4
psi4.basis_helper("""
assign cc-pvdz
assign c aug-cc-pvdz
""", name='dz_PLUS')
qmol = qcdb.Molecule.from_string(smol)
pmol = psi4.core.Molecule.from_string(smol)
wert, dwert = qcdb.BasisSet.pyconstruct(qmol, 'BASIS', BASIS, verbose=verbose, return_dict=True)
pwert = psi4.core.BasisSet.construct_from_pydict(pmol, dwert, -1)
compare_integers(47, pwert.nbf(), 'nbf()')
compare_integers(50, pwert.nao(), 'nao()')
compare_strings('c2v', pwert.molecule().schoenflies_symbol(), 'symm')
compare_strings('DZ_PLUS', pwert.name(), 'callby')
compare_strings('AUG-CC-PVDZ + CC-PVDZ', pwert.blend(), 'blend')
def test_3b():
"""[3] <<< cc-pVDZ w/ aug-cc-pVDZ on C >>>"""
import psi4
psi4.basis_helper(
"""
assign cc-pvdz
assign c aug-cc-pvdz
""",
name="dz_PLUS",
)
qmol = qcdb.Molecule.from_string(smol)
pmol = psi4.core.Molecule.from_string(smol)
wert, dwert = qcdb.BasisSet.pyconstruct(qmol, "BASIS", BASIS, verbose=verbose, return_dict=True)
pwert = psi4.core.BasisSet.construct_from_pydict(pmol, dwert, -1)
compare_integers(47, pwert.nbf(), "nbf()")
compare_integers(50, pwert.nao(), "nao()")
compare_strings("c2v", pwert.molecule().schoenflies_symbol(), "symm")
compare_strings("DZ_PLUS", pwert.name(), "callby")
compare_strings("AUG-CC-PVDZ + CC-PVDZ", pwert.blend(), "blend")
def test_3b():
"""[3] <<< cc-pVDZ w/ aug-cc-pVDZ on C >>>"""
import psi4
psi4.basis_helper("""
assign cc-pvdz
assign c aug-cc-pvdz
""",
name='dz_PLUS')
qmol = qcdb.Molecule.from_string(smol)
pmol = psi4.core.Molecule.from_string(smol)
wert, dwert = qcdb.BasisSet.pyconstruct(qmol,
'BASIS',
BASIS,
verbose=verbose,
return_dict=True)
pwert = psi4.core.BasisSet.construct_from_pydict(pmol, dwert, -1)
compare_integers(47, pwert.nbf(), 'nbf()')
compare_integers(50, pwert.nao(), 'nao()')
compare_strings('c2v', pwert.molecule().schoenflies_symbol(), 'symm')
compare_strings('DZ_PLUS', pwert.name(), 'callby')
compare_strings('AUG-CC-PVDZ + CC-PVDZ', pwert.blend(), 'blend')
psi4.basis_helper("""
# Sadlej-pVTZ
spherical
****
H 0
S 4 1.00
33.8650140000 0.0060680000
5.0947880000 0.0453160000
1.1587860000 0.2028460000
0.3258400000 0.5037090000
S 1 1.00
0.1027410000 1.0000000000
S 1 1.00
0.0324000000 1.0000000000
P 2 1.00
1.1588000000 0.1884400000
0.3258000000 0.8824200000
P 2 1.00
0.1027000000 0.1178000000
0.0324000000 0.0042000000
****
C 0
S 5 1.00
5240.6353000000 0.0009370000
782.2048000000 0.0072280000
178.3508300000 0.0363440000
50.8159420000 0.1306000000
16.8235620000 0.3189310000
S 2 1.00
6.1757760000 0.4387420000
2.4180490000 0.2149740000
S 1 1.00
0.5119000000 1.0000000000
S 1 1.00
0.1565900000 1.0000000000
S 1 1.00
0.0479000000 1.0000000000
P 4 1.00
18.8418000000 0.0138870000
4.1592400000 0.0862790000
1.2067100000 0.2887440000
0.3855400000 0.4994110000
P 1 1.00
0.1219400000 1.0000000000
P 1 1.00
0.0385680000 1.0000000000
D 2 1.00
1.2067000000 0.2628500000
0.3855000000 0.8043000000
D 2 1.00
0.1219000000 0.6535000000
0.0386000000 0.8636000000
****
O 0
S 5 1.00
10662.2850000000 0.0007990000
1599.7097000000 0.0061530000
364.7252600000 0.0311570000
103.6517900000 0.1155960000
33.9058050000 0.3015520000
S 2 1.00
12.2874690000 0.4448700000
4.7568050000 0.2431720000
S 1 1.00
1.0042710000 1.0000000000
S 1 1.00
0.3006860000 1.0000000000
S 1 1.00
0.0900300000 1.0000000000
P 4 1.00
34.8564630000 0.0156480000
7.8431310000 0.0981970000
2.3062490000 0.3077680000
0.7231640000 0.4924700000
P 1 1.00
0.2148820000 1.0000000000
P 1 1.00
0.0638500000 1.0000000000
D 2 1.00
2.3062000000 0.2027000000
0.7232000000 0.5791000000
D 2 1.00
0.2149000000 0.7854500000
0.0639000000 0.5338700000
****
""")
""")
psi4.set_options({'basis': 'cc-pvdz'})
print('[1] <<< uniform cc-pVDZ >>>')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', psi4.core.get_global_option('BASIS'))
mymol.print_out()
print('[2] <<< RIFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT', psi4.core.get_global_option('BASIS'))
mymol.print_out()
print('[3] <<< cc-pVDZ w/ aug-cc-pVDZ on C >>>')
psi4.basis_helper("""
assign cc-pvdz
assign c aug-cc-pvdz
""", name='dz_PLUS')
wert = psi4.core.BasisSet.build(mymol, 'BASIS', psi4.core.get_global_option('BASIS'))
mymol.print_out()
print('[4] <<< RIFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT', psi4.core.get_global_option('BASIS'))
mymol.print_out()
wert.print_out()
mymol.print_out()
print('[5] <<< cc-pVDZ w/ aug-cc-pVDZ on C, H_R >>>')
psi4.basis_helper("""
assign cc-pvdz
psi4.basis_helper("""
#
# We start by assigning basis sets to atoms. These commands can go anywhere in the basis block
#
# First, assign DZ to all atoms
assign DZ
# Now, assign 3-21G to all carbon atoms
assign C my3-21G
# The two atoms labelled H1 get a STO-3G basis two
assign H1 sto-3g
# Carbons 3 and 5 get a STO-3G basis, too
assign C1 sto-3g
# With all these in place, the symmetry is lowered to C2v automatically
# The commands are applied in order i.e., adding a line like
# assign cc-pvtz
# here would override all of the above and assign cc-pvtz to all atoms
#
# Now we define the basis sets. N.B. Indentation does not matter; it just looks prettier.
#
[my3-21G] #This is really the standard 3-21G basis, but with a different name
cartesian
****
H 0
S 2 1.00
5.4471780 0.1562850
0.8245470 0.9046910
S 1 1.00
0.1831920 1.0000000
****
C 0
S 3 1.00
172.2560000 0.0617669
25.9109000 0.3587940
5.5333500 0.7007130
SP 2 1.00
3.6649800 -0.3958970 0.2364600
0.7705450 1.2158400 0.8606190
SP 1 1.00
0.1958570 1.0000000 1.0000000
****
[DZ]
spherical
****
H 0
S 3 1.00
19.2406000 0.0328280
2.8992000 0.2312080
0.6534000 0.8172380
S 1 1.00
0.1776000 1.0000000
****
""")
psi4.set_options({'basis': 'cc-pvdz'})
print('[1] <<< uniform cc-pVDZ >>>')
wert = psi4.core.BasisSet.build(mymol, 'BASIS',
psi4.core.get_global_option('BASIS'))
mymol.print_out()
print('[2] <<< RIFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT',
psi4.core.get_global_option('BASIS'))
mymol.print_out()
print('[3] <<< cc-pVDZ w/ aug-cc-pVDZ on C >>>')
psi4.basis_helper("""
assign cc-pvdz
assign c aug-cc-pvdz
""",
name='dz_PLUS')
wert = psi4.core.BasisSet.build(mymol, 'BASIS',
psi4.core.get_global_option('BASIS'))
mymol.print_out()
print('[4] <<< RIFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT',
psi4.core.get_global_option('BASIS'))
mymol.print_out()
wert.print_out()
mymol.print_out()
print('[5] <<< cc-pVDZ w/ aug-cc-pVDZ on C, H_R >>>')
psi4.basis_helper("""
psi4.basis_helper("""
#
# We start by assigning basis sets to atoms. These commands can go anywhere in the basis block
#
# First, assign DZ to all atoms
assign DZ
# Now, assign 3-21G to all carbon atoms
assign C my3-21G
# The two atoms labelled H1 get a STO-3G basis two
assign H1 sto-3g
# Carbons 3 and 5 get a STO-3G basis, too
assign C1 sto-3g
# With all these in place, the symmetry is lowered to C2v automatically
# The commands are applied in order i.e., adding a line like
# assign cc-pvtz
# here would override all of the above and assign cc-pvtz to all atoms
#
# Now we define the basis sets. N.B. Indentation does not matter; it just looks prettier.
#
[my3-21G] #This is really the standard 3-21G basis, but with a different name
cartesian
****
H 0
S 2 1.00
5.4471780 0.1562850
0.8245470 0.9046910
S 1 1.00
0.1831920 1.0000000
****
C 0
S 3 1.00
172.2560000 0.0617669
25.9109000 0.3587940
5.5333500 0.7007130
SP 2 1.00
3.6649800 -0.3958970 0.2364600
0.7705450 1.2158400 0.8606190
SP 1 1.00
0.1958570 1.0000000 1.0000000
****
[DZ]
spherical
****
H 0
S 3 1.00
19.2406000 0.0328280
2.8992000 0.2312080
0.6534000 0.8172380
S 1 1.00
0.1776000 1.0000000
****
""")