[molpro-user] NOT ENOUGH SYMMETRY ADAPTED P-SPACE
Rameswar Bhattacharjee
rameswarb22 at gmail.com
Mon Jun 30 14:33:28 BST 2014
I would appreciate if anybody will help me with the following problem.
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ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
NOT ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS FOUND. LAST TRESHOLD
TRIED: 4.20
Eigenvalues of symmetry matrix
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I tried with different possibility but getting the same thing.My input
section is like following
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basis=tzvpp;
rhf;
{multi;occ,23,18,22,17,10,8,10,7;closed,18,16,20,14,7,5,7,5;
pspace,3.;wf,42,1,0;state,1;wf,42,6,0;state,1}
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Thanks in advance.
Rameswar
--
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*"The man who makes no mistakes does not usually make anything."*
* Edward John Phelps (1822-1900)*
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Rameswar Bhattacharjee
Junior Research Fellow
Dept. of Spectroscopy
Indian Association for the Cultivation of Science
Jadavpur, Kolkata-32
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