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#! geometry after three optimization cycles for a variety of input formats, references from psi4
#set cfour_calc_level scf
#set cfour_basis 4-31g
set geom_maxiter 3
set basis 6-31g
set scf_type pk
molecule HOCl {
H
O 1 r1
Cl 2 r2 1 a1
r1 = 1.0
r2 = 1.7
a1 = 110.0
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
molecule NH3 {
X
N 1 rX
H 2 rNH 1 aXNH
H 2 rNH 1 aXNH 3 a1
H 2 rNH 1 aXNH 4 a1
rX = 1.0
rNH = 0.95
aXNH = 115.0
a1 = 120.0
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
molecule HCCCl {
H 0 0 -1.0
C 0 0 0.0
C 0 0 1.1
Cl 0 0 2.6
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
molecule C2H2 {
C 0 0 r1
C 0 0 -r1
H 0 0 r2
H 0 0 -r2
r1 = 0.65
r2 = 1.75
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
molecule N2 {
N 0.0 0.0 0.0
N 0.0 0.0 r
r = 1.1
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
###molecule CN {
### 0 2
### C 0.0 0.0 0.0
### N 0.0 0.0 r
### r = 1.4
### symmetry c1
###}
###set reference uhf
###opt('c4-scf')
###clean()
###opt_clean()
###set reference rhf
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
}
set basis 3-21g
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
set basis 6-31g
molecule CH2ClBr {
Cl
C 1 1.0
F 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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
molecule CH2ClBr {
Cl
C 1 1.0
F 2 1.0 1 105.0
H 2 1.0 1 105.0 3 D1
H 2 1.0 1 105.0 3 -D1
D1 = 120.0
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
molecule HOCl {
H
O 1 1.0
Cl 2 1.7 1 110.0
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
units au
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
molecule HOOH {
H
O 1 1.0
O 2 1.5 1 110.0
H 3 1.0 2 110.0 1 60.0
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
###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
###}
###opt('c4-scf')
###clean()
###opt_clean()
molecule H2O {
H
O 1 1.0
H 2 1.0 1 109.5
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
#####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
#####}
#####set basis 3-21g
#####opt('c4-scf')
#####clean()
#####opt_clean()
#####set basis 6-31g
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
}
set guess gwh
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
set guess sad
###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
###}
###opt('c4-scf')
###clean()
###opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
###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
###}
###opt('c4-scf')
###clean()
###opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
###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
###}
###opt('c4-scf')
###clean()
###opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
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
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()
molecule Ih {
unit = au
0 1
He 0 1 x
He 0 -1 x
He 0 1 -x
He 0 -1 -x
He 1 x 0
He -1 x 0
He 1 -x 0
He -1 -x 0
He x 0 1
He x 0 -1
He -x 0 1
He -x 0 -1
x = 1.618033988749894848
}
try:
opt('c4-scf')
except psi4.ConvergenceError:
pass
clean()
opt_clean()