#!/bin/csh -f
cd /scr1/user
setenv ed2 pyred2
setenv ed3 pyred3
/scr1/wab/GAMESS-UK/bin/gamess << EOF
title
pyridine dz+bond-centred functions
super off nosym
zmat angstrom
n
x 1 1.0
x 1 1.0 2 90.
x 1 1.0 2 90. 3 90.
c 1 c4n 3 90. 2 180.
x 5 1.0 1 90. 3 0.0
x 5 1.0 1 90. 4 0.0
h 5 ch4 6 90. 1 180.
c 1 c2n 2 c2nz 3 180.
c 1 c2n 2 c2nz 3 0.0
c 9 c2c3 1 ccn 2 180.
c 10 c2c3 1 ccn 2 180.
h 9 c2h6 1 nch2 2 0.0
h 10 c2h6 1 nch2 2 0.0
h 11 c3h5 9 c2c3h 1 180.
h 12 c3h5 10 c2c3h 1 180.
bq 1 1.39 3 90. 2 180.
variables
c4n 2.7845546
ch4 1.0823078
c2n 1.3372389
c2nz 120.641858
c2c3 1.3944571
ccn 122.662269
c2h6 1.0814291
c3h5 1.0809550
nch2 116.400433
c2c3h 120.158516
end
basis
dz h 1.0 1.0
dz n
dz c
s bq
1.0 0.021
s bq
1.0 0.008
s bq
1.0 0.0025
p bq
1.0 0.017
p bq
1.0 0.009
d bq
1.0 0.015
d bq
1.0 0.008
end
enter
EOF
2. 1M/1R Table-CI Job for the X1A1 State
An examination of the SCF output reveals the following symmetry adapted basis functions, given the C2v geometry and DZ plus Rydberg basis set:
=============================
IRREP NO. OF SYMMETRY ADAPTED
BASIS FUNCTIONS
=============================
1 45
2 12
3 28
4 6
=============================
Thus the orbital reordering performed by the Table-CI module
will yield the sequence numbers 1-45 for the a1 MOs,
46-57 for the b1 MOs, 58-85 for the b2 MOs and
86-91 for the a2 MOs. We are both freezing and discarding
orbitals in the subsequent CI calculations. Confining this to
both a1 and b2 MOs, the first six orbitals of a1
symmetry and first four orbitals of b2 symmetry are to be frozen,
and the eight highest energy orbitals of a1 symmetry
and six highest of b2 are to be discarded.
Thus the final sequence numbers for the active
orbitals in the CI are 1-31 for the a1 MOs,
32-43 for the b1 MOs, 44-61 for the b2 MOs and
62-68 for the a2 MOs. The CONF data line specifying
the reference configuration is based on the associated
sequence numbers of these active orbitals.
#!/bin/csh -f
cd /scr1/user
setenv ed2 pyred2
setenv ed3 pyred3
setenv ftn031 pyrtran
setenv table /scr1/wab/GAMESS-UK/libs/TABLE
/scr1/wab/GAMESS-UK/bin/gamess << EOF
restart
title
pyridine dz+bond-centred functions
super off nosym
bypass scf
zmat angstrom
n
x 1 1.0
x 1 1.0 2 90.
x 1 1.0 2 90. 3 90.
c 1 c4n 3 90. 2 180.
x 5 1.0 1 90. 3 0.0
x 5 1.0 1 90. 4 0.0
h 5 ch4 6 90. 1 180.
c 1 c2n 2 c2nz 3 180.
c 1 c2n 2 c2nz 3 0.0
c 9 c2c3 1 ccn 2 180.
c 10 c2c3 1 ccn 2 180.
h 9 c2h6 1 nch2 2 0.0
h 10 c2h6 1 nch2 2 0.0
h 11 c3h5 9 c2c3h 1 180.
h 12 c3h5 10 c2c3h 1 180.
bq 1 1.39 3 90. 2 180.
variables
c4n 2.7845546
ch4 1.0823078
c2n 1.3372389
c2nz 120.641858
c2c3 1.3944571
ccn 122.662269
c2h6 1.0814291
c3h5 1.0809550
nch2 116.400433
c2c3h 120.158516
end
basis
dz h 1.0 1.0
dz n
dz c
s bq
1.0 0.021
s bq
1.0 0.008
s bq
1.0 0.0025
p bq
1.0 0.017
p bq
1.0 0.009
d bq
1.0 0.015
d bq
1.0 0.008
end
runtype ci
mrdci
adapt
tran freeze discard
6 0 4 0
1 to 6 1 to 4
8 0 6 0
38 to 45 23 to 28
select
cntrl 22
spin singlet
symmetry 1
conf
0 1 2 3 4 5 32 33 44 45 46 62
roots 1 1
thresh 30 10
ci
diag
title
pyridine 1m1r ground state dz + 3s2p2d rydberg basis
extrap 3
natorb
civec 1
putq aos 2
enter
EOF
3. 6M/1R Table-CI Job for the X1A1 State
#!/bin/csh -f
cd /scr1/user
setenv ed2 pyred2
setenv ed3 pyred3
setenv ftn031 pyrtran
setenv table /scr1/wab/GAMESS-UK/libs/TABLE
/scr1/wab/GAMESS-UK/bin/gamess << EOF
restart
title
pyridine dz+bond-centred functions
super off nosym
bypass scf
zmat angstrom
n
x 1 1.0
x 1 1.0 2 90.
x 1 1.0 2 90. 3 90.
c 1 c4n 3 90. 2 180.
x 5 1.0 1 90. 3 0.0
x 5 1.0 1 90. 4 0.0
h 5 ch4 6 90. 1 180.
c 1 c2n 2 c2nz 3 180.
c 1 c2n 2 c2nz 3 0.0
c 9 c2c3 1 ccn 2 180.
c 10 c2c3 1 ccn 2 180.
h 9 c2h6 1 nch2 2 0.0
h 10 c2h6 1 nch2 2 0.0
h 11 c3h5 9 c2c3h 1 180.
h 12 c3h5 10 c2c3h 1 180.
bq 1 1.39 3 90. 2 180.
variables
c4n 2.7845546
ch4 1.0823078
c2n 1.3372389
c2nz 120.641858
c2c3 1.3944571
ccn 122.662269
c2h6 1.0814291
c3h5 1.0809550
nch2 116.400433
c2c3h 120.158516
end
basis
dz h 1.0 1.0
dz n
dz c
s bq
1.0 0.021
s bq
1.0 0.008
s bq
1.0 0.0025
p bq
1.0 0.017
p bq
1.0 0.009
d bq
1.0 0.015
d bq
1.0 0.008
end
runtype ci
mrdci
adapt bypass
tran freeze discard bypass
6 0 4 0
1 to 6 1 to 4
8 0 6 0
38 to 45 23 to 28
select
cntrl 22
spin singlet
symmetry 1
conf
0 1 2 3 4 5 32 33 44 45 46 62
0 1 2 3 4 5 32 38 44 45 46 62
0 1 2 3 4 5 32 33 44 45 46 65
4 32 33 38 39 1 2 3 4 5 44 45 46 62
4 32 39 62 65 1 2 3 4 5 33 44 45 46
4 33 38 62 65 1 2 3 4 5 32 44 45 46
roots 1 1
thresh 30 10
ci
diag
title
pyridine 6m1r ground state dz + 3s2p2d rydberg basis
extrap 3
natorb
civec 1
putq aos 2
enter
EOF
4. 21M/10R Table-CI Job for the 1A1 States
#!/bin/csh -f
cd /scr1/user
setenv ed2 pyred2
setenv ed3 pyred3
setenv ftn031 pyrtran
setenv table /scr1/wab/GAMESS-UK/libs/TABLE
/scr1/wab/GAMESS-UK/bin/gamess << EOF
restart
title
pyridine dz+rydberg basis
super off nosym
bypass scf
zmat angstrom
n
x 1 1.0
x 1 1.0 2 90.
x 1 1.0 2 90. 3 90.
c 1 c4n 3 90. 2 180.
x 5 1.0 1 90. 3 0.0
x 5 1.0 1 90. 4 0.0
h 5 ch4 6 90. 1 180.
c 1 c2n 2 c2nz 3 180.
c 1 c2n 2 c2nz 3 0.0
c 9 c2c3 1 ccn 2 180.
c 10 c2c3 1 ccn 2 180.
h 9 c2h6 1 nch2 2 0.0
h 10 c2h6 1 nch2 2 0.0
h 11 c3h5 9 c2c3h 1 180.
h 12 c3h5 10 c2c3h 1 180.
bq 1 1.39 3 90. 2 180.
variables
c4n 2.7845546
ch4 1.0823078
c2n 1.3372389
c2nz 120.641858
c2c3 1.3944571
ccn 122.662269
c2h6 1.0814291
c3h5 1.0809550
nch2 116.400433
c2c3h 120.158516
end
basis
dz h 1.0 1.0
dz n
dz c
s bq
1.0 0.021
s bq
1.0 0.008
s bq
1.0 0.0025
p bq
1.0 0.017
p bq
1.0 0.009
d bq
1.0 0.015
d bq
1.0 0.008
end
runtype ci
mrdci
adapt bypass
tran freeze discard bypass
6 0 4 0
1 to 6 1 to 4
8 0 6 0
38 to 45 23 to 28
select
cntrl 22
spin singlet
symmetry 1
conf
2 62 65 1 2 3 4 5 32 33 44 45 46
2 33 34 1 2 3 4 5 32 44 45 46 62
2 5 8 1 2 3 4 32 33 44 45 46 62
2 62 63 1 2 3 4 5 32 33 44 45 46
2 33 38 1 2 3 4 5 32 44 45 46 62
2 33 35 1 2 3 4 5 32 44 45 46 62
2 5 7 1 2 3 4 32 33 44 45 46 62
2 33 37 1 2 3 4 5 32 44 45 46 62
2 5 9 1 2 3 4 32 33 44 45 46 62
2 62 64 1 2 3 4 5 32 33 44 45 46
2 33 36 1 2 3 4 5 32 44 45 46 62
2 5 11 1 2 3 4 32 33 44 45 46 62
2 33 39 1 2 3 4 5 32 44 45 46 62
2 32 34 1 2 3 4 5 33 44 45 46 62
2 32 38 1 2 3 4 5 33 44 45 46 62
4 5 8 33 38 1 2 3 4 32 44 45 46 62
4 33 38 62 65 1 2 3 4 5 32 44 45 46
4 32 33 34 38 1 2 3 4 5 44 45 46 62
4 33 34 62 65 1 2 3 4 5 32 44 45 46
4 32 38 62 63 1 2 3 4 5 33 44 45 46
4 5 7 33 38 1 2 3 4 32 44 45 46 62
roots 10 1 2 3 4 5 6 7 8 9 10
thresh 30 10
ci
diag
title
pyridine 21m10r 1a1 dz + 3s2p2d rydberg basis
extrap 3
enter
EOF
5. 19M/10R Table-CI Job for the 1A2 States
#!/bin/csh -f
cd /scr1/user
setenv ed2 pyred2
setenv ed3 pyred3
setenv ftn031 pyrtran
setenv table /scr1/wab/GAMESS-UK/libs/TABLE
/scr1/wab/GAMESS-UK/bin/gamess << EOF
restart
title
pyridine dz+rydberg basis
super off nosym
bypass scf
zmat angstrom
n
x 1 1.0
x 1 1.0 2 90.
x 1 1.0 2 90. 3 90.
c 1 c4n 3 90. 2 180.
x 5 1.0 1 90. 3 0.0
x 5 1.0 1 90. 4 0.0
h 5 ch4 6 90. 1 180.
c 1 c2n 2 c2nz 3 180.
c 1 c2n 2 c2nz 3 0.0
c 9 c2c3 1 ccn 2 180.
c 10 c2c3 1 ccn 2 180.
h 9 c2h6 1 nch2 2 0.0
h 10 c2h6 1 nch2 2 0.0
h 11 c3h5 9 c2c3h 1 180.
h 12 c3h5 10 c2c3h 1 180.
bq 1 1.39 3 90. 2 180.
variables
c4n 2.7845546
ch4 1.0823078
c2n 1.3372389
c2nz 120.641858
c2c3 1.3944571
ccn 122.662269
c2h6 1.0814291
c3h5 1.0809550
nch2 116.400433
c2c3h 120.158516
end
basis
dz h 1.0 1.0
dz n
dz c
s bq
1.0 0.021
s bq
1.0 0.008
s bq
1.0 0.0025
p bq
1.0 0.017
p bq
1.0 0.009
d bq
1.0 0.015
d bq
1.0 0.008
end
runtype ci
mrdci
adapt bypass
tran freeze discard bypass
6 0 4 0
1 to 6 1 to 4
8 0 6 0
38 to 45 23 to 28
select
cntrl 22
spin singlet
symmetry 4
conf
2 5 65 1 2 3 4 32 33 44 45 46 62
2 33 47 1 2 3 4 5 32 44 45 46 62
2 5 63 1 2 3 4 32 33 44 45 46 62
2 33 48 1 2 3 4 5 32 44 45 46 62
2 8 62 1 2 3 4 5 32 33 44 45 46
2 7 62 1 2 3 4 5 32 33 44 45 46
2 33 50 1 2 3 4 5 32 44 45 46 62
2 5 64 1 2 3 4 32 33 44 45 46 62
2 33 49 1 2 3 4 5 32 44 45 46 62
2 6 62 1 2 3 4 5 32 33 44 45 46
4 5 33 38 65 1 2 3 4 32 44 45 46 62
4 5 33 38 63 1 2 3 4 32 44 45 46 62
4 33 47 62 65 1 2 3 4 5 32 44 45 46
4 5 33 34 65 1 2 3 4 32 44 45 46 62
4 7 33 38 62 1 2 3 4 5 32 44 45 46
4 33 47 62 63 1 2 3 4 5 32 44 45 46
4 8 33 38 62 1 2 3 4 5 32 44 45 46
4 5 33 34 63 1 2 3 4 32 44 45 46 62
4 33 48 62 63 1 2 3 4 5 32 44 45 46
roots 10 1 2 3 4 5 6 7 8 9 10
thresh 30 10
ci
diag
title
pyridine 19m10r 1a2 dz + 3s2p2d rydberg basis
extrap 3
enter
EOF