[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.
----------------------------------------------------------------------------------------------
 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
-------------------------------------------------------------------------------------------------

I tried with different possibility but getting the same thing.My input
section is like following

------------------------------------------------------------------------------
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}
-------------------------------------------------------------------------------

Thanks in advance.

Rameswar

-- 
---------------------------------------------------------------------------------------------
*"The man who makes no mistakes does not usually make anything."*
*                                  Edward John Phelps (1822-1900)*
---------------------------------------------------------------------------------------------

Rameswar Bhattacharjee
Junior Research Fellow
Dept. of Spectroscopy
Indian Association for the Cultivation of Science
Jadavpur, Kolkata-32
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