Problems with open-shell (SCF) calculations (fwd)
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jacky99 at mail.ru
Sat Aug 19 14:15:30 BST 2000
Dear Sir,
Thank you for your advise but this (hf;occ,5,2,2;wf,16,2,2;open,1.1,2.2;) does
not work(!):
I get the following message:
...
Singly occupied orbitals: 1.1 2.2
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
sorry, failure in assigning trial configuration
assumed occupation
1- 4 5 2 2 0
assumed closed shell orbitals
1- 4 0 1 2 0
You should specify open shell configuration
more precisely using CLOSED or OPEN commands
ERROR EXIT
Would you be so kind to explane me what is wrong (may be) with my input (see
below):
mypro -x mypro.exe -m900000 << EOF
***,H2CO RHF EXCITED STATE
file,1,h2co.int;
file,2,h2co.wfu;
file,3,h2co.res;
cartesian
basis={
s,C
,0.423261000E+04,0.634882000E+03,0.146097000E+03,0.424974000E+02,0.141892000E+02,0.196660000E+01,\
0.514770000E+01,0.496200000E+00,0.153300000E+00,0.02;
p,C
,0.181557000E+02,0.398640000E+01,0.114290000E+01,0.359400000E+00,0.114600000E+00,0.04;
d,C ,1.09700000,0.31800000,0.06;
s,O
,0.781654000E+04,0.117582000E+04,0.273188000E+03,0.811696000E+02,0.271836000E+02,0.341360000E+01,\
0.953220000E+01,0.939800000E+00,0.284690000E+00,0.04;
p,O
,0.351832000E+02,0.790400000E+01,0.230510000E+01,0.717100000E+00,0.213700000E+00,0.06;
d,O ,2.31400000,0.64500000,0.08;
s,H ,0.192406000E+02,0.289920000E+01,0.653400000E+00,0.177600000E+00;
p,H ,1.40700000,0.38800000;
}
gprint,basis
geomtyp=xyz
geometry={
4
Optimized geometry
C ,0.0000000000,0.0000000000,-0.0000895545;
O ,0.0000000000,0.0000000000, 1.1791311075;
H ,0.0000000000,0.9279579390,-0.5776039694;
H, 0.0000000000,-0.9279579390,-0.5776039694;
}
hf;occ,5,2,2;wf,16,2,2;open,1.1,2.2;
maxit,200
orbprint,20
start,2100.2
EOF
Best regards
Evgueni Gromov.
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