/usr/share/psi4/samples/mints5/test.in is in psi4-data 1:1.1-5.
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#! for the rotational symmetry number in thermodynamic computations.
molecule C2H2 {
C 0 0 r1
C 0 0 -r1
H 0 0 r2
H 0 0 -r2
r1 = 0.65
r2 = 1.75
}
C2H2.update_geometry()
print_out("\t" + C2H2.get_full_point_group() + "\n" )
compare_strings("D_inf_h", C2H2.get_full_point_group(), "D_inf_h point group"); #TEST
molecule N2 {
N 0.0 0.0 0.0
N 0.0 0.0 r
r = 1.1
}
N2.update_geometry()
print_out("\t" + N2.get_full_point_group() + "\n" )
compare_strings("D_inf_h", N2.get_full_point_group(), "D_inf_h point group"); #TEST
molecule CN {
0 2
C 0.0 0.0 0.0
N 0.0 0.0 r
r = 1.4
}
CN.update_geometry()
print_out("\t" + CN.get_full_point_group() + "\n" )
compare_strings("C_inf_v", CN.get_full_point_group(), "C_inf_v point group"); #TEST
molecule HCCCl {
H 0 0 -1.0
C 0 0 0.0
C 0 0 1.1
Cl 0 0 2.6
}
HCCCl.update_geometry()
print_out("\t" + HCCCl.get_full_point_group() + "\n" )
compare_strings("C_inf_v", HCCCl.get_full_point_group(), "C_inf_v point group"); #TEST
molecule CHFClBr {
H
C 1 1.0
F 2 1.0 1 105.0
Cl 2 1.0 1 105.0 3 120.0
Br 2 1.0 1 105.0 3 -120.0
}
CHFClBr.update_geometry()
print_out("\t" + CHFClBr.get_full_point_group() + "\n" )
compare_strings("C1", CHFClBr.get_full_point_group(), "C1 point group"); #TEST
molecule CH2ClBr {
Cl
C 1 1.0
Br 2 1.0 1 105.0
H 2 1.0 1 105.0 3 120.0
H 2 1.0 1 105.0 3 -120.0
}
CH2ClBr.update_geometry()
print_out("\t" + CH2ClBr.get_full_point_group() + "\n" )
compare_strings("Cs", CH2ClBr.get_full_point_group(), "Cs point group"); #TEST
molecule HOCl {
H
O 1 1.0
Cl 2 1.7 1 110.0
}
HOCl.update_geometry()
print_out("\t" + HOCl.get_full_point_group() + "\n" )
compare_strings("Cs", HOCl.get_full_point_group(), "Cs point group"); #TEST
molecule C4H4Cl2F2 {
units bohr
C 0.432781050498 1.898774028282 0.810337938486
C -1.658744642774 0.805191018766 -0.984829058337
C 1.658744642774 -0.805191018766 0.984829058337
C -0.432781050498 -1.898774028282 -0.810337938486
H -0.317971784026 2.532165941971 2.640915161238
H -1.615729990528 1.614062700629 -2.881498569657
H 1.615729990528 -1.614062700629 2.881498569657
H 0.317971784026 -2.532165941971 -2.640915161238
Cl -4.852178875691 1.024620478757 0.190249941464
Cl 4.852178875691 -1.024620478757 -0.190249941464
F -1.913713787211 -3.739567959534 0.258534542158
F 1.913713787211 3.739567959534 -0.258534542158
}
C4H4Cl2F2.update_geometry()
print_out("\t" + C4H4Cl2F2.get_full_point_group() + "\n" )
compare_strings("Ci", C4H4Cl2F2.get_full_point_group(), "Ci point group"); #TEST
molecule HOOH_dimer {
H 0.9911262285 -1.7979226333 0.1465182515
O 2.7691093095 -1.3485218649 -0.0071557684
O 2.5178030311 1.3808374923 -0.1154058014
H 3.2883200453 1.8308595095 1.4757706825
H -3.2883200453 -1.8308595095 -1.4757706825
O -2.5178030311 -1.3808374923 0.1154058014
O -2.7691093095 1.3485218649 0.0071557684
H -0.9911262285 1.7979226333 -0.1465182515
}
HOOH_dimer.update_geometry()
print_out("\t" + HOOH_dimer.get_full_point_group() + "\n" )
compare_strings("Ci", HOOH_dimer.get_full_point_group(), "Ci point group"); #TEST
molecule HOOH {
H
O 1 1.0
O 2 1.5 1 110.0
H 3 1.0 2 110.0 1 60.0
}
HOOH.update_geometry()
print_out("\t" + HOOH.get_full_point_group() + "\n" )
compare_strings("C2", HOOH.get_full_point_group(), "C2 point group"); #TEST
molecule NOHOHOH {
X
N 1 1.0
O 2 1.5 1 100.0
O 2 1.5 1 100.0 3 120.0
O 2 1.5 1 100.0 3 -120.0
H 3 1.0 2 110.0 4 0.0
H 4 1.0 2 110.0 5 0.0
H 5 1.0 2 110.0 3 0.0
}
NOHOHOH.update_geometry()
print_out("\t" + NOHOHOH.get_full_point_group() + "\n" )
compare_strings("C3", NOHOHOH.get_full_point_group(), "C3 point group"); #TEST
molecule H2O {
H
O 1 1.0
H 2 1.0 1 109.5
}
H2O.update_geometry()
print_out("\t" + H2O.get_full_point_group() + "\n" )
compare_strings("C2v", H2O.get_full_point_group(), "C2v point group"); #TEST
molecule CH2F2 {
units au
C 0.0000000000 -0.0000000000 1.0890958457
F 0.0000000000 -2.1223155812 -0.4598161475
F -0.0000000000 2.1223155812 -0.4598161475
H 1.7084139850 0.0000000000 2.1841068002
H -1.7084139850 -0.0000000000 2.1841068002
}
CH2F2.update_geometry()
print_out("\t" + CH2F2.get_full_point_group() + "\n" )
compare_strings("C2v", CH2F2.get_full_point_group(), "C2v point group"); #TEST
molecule NH3 {
X
N 1 1.0
H 2 rNH 1 aXNH
H 2 rNH 1 aXNH 3 120.0
H 2 rNH 1 aXNH 4 120.0
rNH = 0.95
aXNH = 115.0
}
NH3.update_geometry()
print_out("\t" + NH3.get_full_point_group() + "\n" )
compare_strings("C3v", NH3.get_full_point_group(), "C3v point group"); #TEST
molecule BrF5 {
F
Br 1 r
F 2 r 1 90.0
F 2 r 3 90.0 1 90.0
F 2 r 3 90.0 1 -90.0
F 2 r 1 90.0 3 180.0
r = 1.7
}
BrF5.update_geometry()
print_out("\t" + BrF5.get_full_point_group() + "\n" )
compare_strings("C4v", BrF5.get_full_point_group(), "C4v point group"); #TEST
molecule N2H2 {
N
N 1 rNN
H 1 rNH 2 aHNN
H 2 rNH 1 aHNN 3 180.0
rNH = 1.0
rNN = 1.4
aHNN = 140.0
}
N2H2.update_geometry()
print_out("\t" + N2H2.get_full_point_group() + "\n" )
compare_strings("C2h", N2H2.get_full_point_group(), "C2h point group"); #TEST
molecule NOHOHOH {
X
N 1 1.0
O 2 1.5 1 90.0
O 2 1.5 1 90.0 3 120.0
O 2 1.5 1 90.0 3 -120.0
H 3 1.0 2 110.0 4 0.0
H 4 1.0 2 110.0 5 0.0
H 5 1.0 2 110.0 3 0.0
}
NOHOHOH.update_geometry()
print_out("\t" + NOHOHOH.get_full_point_group() + "\n" )
compare_strings("C3h", NOHOHOH.get_full_point_group(), "C3h point group"); #TEST
# 1,3,5,7-tetrafluorocyclooctatetraene
molecule TFCOT {
C -1.618188 -0.437140 -0.409373
C -1.394411 0.896360 -0.429596
C -0.896360 -1.394411 0.429596
C -0.437140 1.618188 0.409373
C 0.437140 -1.618188 0.409373
C 0.896360 1.394411 0.429596
C 1.394411 -0.896360 -0.429596
C 1.618188 0.437140 -0.409373
F 2.147277 -1.690111 -1.235043
F 1.690111 2.147277 1.235043
F -2.147277 1.690111 -1.235043
F -1.690111 -2.147277 1.235043
H 0.878010 -2.418132 1.029595
H -2.418132 -0.878010 -1.029595
H -0.878010 2.418132 1.029595
H 2.418132 0.878010 -1.029595
}
TFCOT.update_geometry()
print_out("\t" + TFCOT.get_full_point_group() + "\n" )
compare_strings("S4", TFCOT.get_full_point_group(), "S4 point group"); #TEST
molecule Li_H2O_4_p {
1 1
X
Li 1 1.0
X 2 1.0 1 90.0
X 2 1.0 3 90.0 1 180.0
O 2 oli 1 olix 3 -90.0
O 2 oli 1 olix 3 90.0
O 2 oli 4 olix 3 0.0
O 2 oli 4 olix 3 180.0
H 5 oh1 2 lioh1 1 xlioh1
H 5 oh2 2 lioh2 1 xlioh2
H 6 oh1 2 lioh1 1 xlioh1
H 6 oh2 2 lioh2 1 xlioh2
H 7 oh1 2 lioh1 4 -xlioh1
H 7 oh2 2 lioh2 4 -xlioh2
H 8 oh1 2 lioh1 4 -xlioh1
H 8 oh2 2 lioh2 4 -xlioh2
olix=52.0
oli=1.9
oh1=0.952
oh2=0.950
lioh1=125.4
lioh2=124.8
xlioh1=-40.0
xlioh2=135.0
}
Li_H2O_4_p.update_geometry()
print_out("\t" + Li_H2O_4_p.get_full_point_group() + "\n" )
compare_strings("S4", Li_H2O_4_p.get_full_point_group(), "S4 point group"); #TEST
molecule ethylene_cation {
C1
C2 C1 rCC
H1 C1 rCH C2 aHCC
H2 C1 rCH C2 aHCC H1 180.0
H3 C2 rCH C1 aHCC H1 D
H4 C2 rCH C1 aHCC H3 180.0
rCC = 1.41
rCH = 1.09
aHCC = 122.0
D = 45.0
}
ethylene_cation.update_geometry()
print_out("\t" + ethylene_cation.get_full_point_group() + "\n" )
compare_strings("D2", ethylene_cation.get_full_point_group(), "D2 point group"); #TEST
molecule ethane_gauche {
H
C 1 1.0
C 2 1.5 1 110.0
H 3 1.0 2 110.0 1 20.0
H 3 1.0 2 110.0 1 140.0
H 3 1.0 2 110.0 1 -100.0
H 2 1.0 3 110.0 1 120.0
H 2 1.0 3 110.0 1 -120.0
}
ethane_gauche.update_geometry()
print_out("\t" + ethane_gauche.get_full_point_group() + "\n" )
compare_strings("D3", ethane_gauche.get_full_point_group(), "D3 point group"); #TEST
molecule triplet_ethylene {
C1
C2 C1 rCC
H1 C1 rCH C2 aHCC
H2 C1 rCH C2 aHCC H1 180.0
H3 C2 rCH C1 aHCC H1 D
H4 C2 rCH C1 aHCC H3 180.0
rCC = 1.41
rCH = 1.09
aHCC = 122.0
D = 90.0
}
triplet_ethylene.update_geometry()
print_out("\t" + triplet_ethylene.get_full_point_group() + "\n" )
compare_strings("D2d", triplet_ethylene.get_full_point_group(), "D2d point group"); #TEST
molecule allene {
H -2.0 0.0 1.0
H -2.0 0.0 -1.0
C -1.5 0.0 0.0
C 0.0 0.0 0.0
C 1.5 0.0 0.0
H 2.0 1.0 0.0
H 2.0 -1.0 0.0
}
allene.update_geometry()
print_out("\t" + allene.get_full_point_group() + "\n" )
compare_strings("D2d", allene.get_full_point_group(), "D2d point group"); #TEST
molecule ethane_staggered {
H
C 1 1.0
C 2 1.5 1 110.0
H 3 1.0 2 110.0 1 60.0
H 3 1.0 2 110.0 1 -60.0
H 3 1.0 2 110.0 1 180.0
H 2 1.0 3 110.0 1 120.0
H 2 1.0 3 110.0 1 -120.0
}
ethane_staggered.update_geometry()
print_out("\t" + ethane_staggered.get_full_point_group() + "\n" )
compare_strings("D3d", ethane_staggered.get_full_point_group(), "D3d point group"); #TEST
molecule singlet_ethylene {
C1
C2 C1 rCC
H1 C1 rCH C2 aHCC
H2 C1 rCH C2 aHCC H1 180.0
H3 C2 rCH C1 aHCC H1 D
H4 C2 rCH C1 aHCC H3 180.0
rCC = 1.41
rCH = 1.09
aHCC = 122.0
D = 0.0
}
singlet_ethylene.update_geometry()
print_out("\t" + singlet_ethylene.get_full_point_group() + "\n" )
compare_strings("D2h", singlet_ethylene.get_full_point_group(), "D2h point group"); #TEST
molecule ethane_eclipsed {
H
C 1 1.0
C 2 1.5 1 110.0
H 3 1.0 2 110.0 1 00.0
H 3 1.0 2 110.0 1 120.0
H 3 1.0 2 110.0 1 -120.0
H 2 1.0 3 110.0 1 120.0
H 2 1.0 3 110.0 1 -120.0
}
ethane_eclipsed.update_geometry()
print_out("\t" + ethane_eclipsed.get_full_point_group() + "\n" )
compare_strings("D3h", ethane_eclipsed.get_full_point_group(), "D3h point group"); #TEST
molecule BH4p {
1 1
X
B 1 1.0
H 2 1.0 1 90.0
H 2 1.0 1 90.0 3 90.0
H 2 1.0 1 90.0 3 180.0
H 2 1.0 1 90.0 3 -90.0
}
BH4p.update_geometry()
print_out("\t" + BH4p.get_full_point_group() + "\n" )
compare_strings("D4h", BH4p.get_full_point_group(), "D4h point group"); #TEST
molecule CH4 {
C
H 1 r
H 1 r 2 TDA
H 1 r 2 TDA 3 120
H 1 r 2 TDA 4 120
r = 1.09
}
CH4.update_geometry()
print_out("\t" + CH4.get_full_point_group() + "\n" )
compare_strings("Td", CH4.get_full_point_group(), "Td point group"); #TEST
molecule SF6 {
F
S 1 r
F 2 r 1 90.0
F 2 r 1 90.0 3 90.0
F 2 r 1 90.0 3 180.0
F 2 r 1 90.0 3 -90.0
F 2 r 5 90.0 1 180.0
r = 1.8
}
SF6.update_geometry()
print_out("\t" + SF6.get_full_point_group() + "\n" )
compare_strings("Oh", SF6.get_full_point_group(), "Oh point group"); #TEST
molecule Ih {
unit au
0 1
H 0 1 x
H 0 -1 x
H 0 1 -x
H 0 -1 -x
H 1 x 0
H -1 x 0
H 1 -x 0
H -1 -x 0
H x 0 1
H x 0 -1
H -x 0 1
H -x 0 -1
x = 1.618033988749894848
}
Ih.update_geometry()
print_out("\t" + Ih.get_full_point_group() + "\n" )
compare_strings("Ih", Ih.get_full_point_group(), "Ih point group"); #TEST
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