Closed shell SCF Job
#!/bin/csh -f
setenv ed2 /scr1/user/gvbmain
setenv ed3 /scr1/user/gvbdump
setenv ed7 /scr1/user/ed7
/scr1/wab/GAMESS-UK/bin/gamess << EOF
# open shell rhf sto3g *
# check super force *
title
1-imino-2,4-pentadiene * energy=-245.073477
super force nosym
mult 1
accuracy 20 7
charge 1
zmat angs
c
c 1 r1
c 2 r2 1 a1
c 3 r3 2 a2 1 cx
c 4 r4 3 a3 2 c2
n 1 r5 2 a4 3 c2
h 1 r6 2 a5 3 c1
h 2 r7 3 a6 7 c2
h 3 r8 4 a7 8 c2
h 4 r9 5 a8 9 c2
h 5 r10 4 a9 10 c1
h 5 r11 4 a10 11 c2
h 6 r12 1 a11 7 c1
h 6 r13 1 a12 13 c2
variables
r1 1.3463261
r2 1.4632685
r3 1.3961480
r4 1.3568062
r5 1.3416773
r6 1.0748794
r7 1.0669518
r8 1.0811641
r9 1.0707072
r10 1.0729928
r11 1.0747118
r12 0.9971261
r13 0.9985437
a1 118.2539432
a2 122.8419092
a3 119.3229511
a4 125.9857684
a5 119.9766875
a6 122.1120978
a7 116.3317717
a8 120.9014063
a9 121.5606571
a10 121.8124933
a11 120.9303349
a12 121.8324395
constants
c1 0.
c2 180.
cx 90.
end
basis sto3g
scftype rhf
open 1 1 1 1
enter
EOF
Two-Pair GVB Job
#!/bin/csh -f
setenv ed2 /scr1/user/gvbmain
setenv ed3 /scr1/user/gvbdump
setenv ed7 /scr1/user/ed7
/scr1/wab/GAMESS-UK/bin/gamess << EOF
# gvb-scf with two pairs *
# bypass integral evaluation *
restart
bypass
title
1-imino-2,4-pentadiene * energy=-245.1146628
mult 1
accuracy 20 7
super force nosym
charge 1
zmat angs
c
c 1 r1
c 2 r2 1 a1
c 3 r3 2 a2 1 cx
c 4 r4 3 a3 2 c2
n 1 r5 2 a4 3 c2
h 1 r6 2 a5 3 c1
h 2 r7 3 a6 7 c2
h 3 r8 4 a7 8 c2
h 4 r9 5 a8 9 c2
h 5 r10 4 a9 10 c1
h 5 r11 4 a10 11 c2
h 6 r12 1 a11 7 c1
h 6 r13 1 a12 13 c2
variables
r1 1.3463261
r2 1.4632685
r3 1.3961480
r4 1.3568062
r5 1.3416773
r6 1.0748794
r7 1.0669518
r8 1.0811641
r9 1.0707072
r10 1.0729928
r11 1.0747118
r12 0.9971261
r13 0.9985437
a1 118.2539432
a2 122.8419092
a3 119.3229511
a4 125.9857684
a5 119.9766875
a6 122.1120978
a7 116.3317717
a8 120.9014063
a9 121.5606571
a10 121.8124933
a11 120.9303349
a12 121.8324395
constants
c1 0.
c2 180.
cx 90.
end
basis sto3g
runtype scf
scftype gvb 2
enter
EOF