Problems with open-shell (SCF) calculations (fwd)

å×ÇÅÎÉÊ çÒÏÍÏ× 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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