[molpro-user] NO CONVERGENCE IN CIRS2II.

[ylniu]

Dear all

When I calculated the ground state energy of pyrazine with CASPT2 (molpro 2006.1), I got CONVERGENCE problem:
-----------------------------------------------------------------
 NO CONVERGENCE IN CIRS2II. MAXITI= 50  DE= 0.379D-04  VAR= 0.145D+00
    2     1     1     1.20083167    -0.73111242  -263.59733528    -0.70941723    -0.00256500  0.10D-02  0.63D-03   425.45
                                                                                                                                                                                             
 Excessive norm in internal space. istate= 1
   gnormi=     0.13D+02
   gnormi0=    0.00D+00
   gnormI1=    0.37D-01
   gnormI2=    0.12D+02
                                                                                                                                                                                             
 ERROR EXIT
 CURRENT STACK:      CIPRO  MAIN
-----------------------------------------------------------------
The point group of pyrazine is D2h. There 8 irreducible representations for D2h.
It is strange that where I calculate the first states of 2, 4, 6, 8 irreducible representations,
molpro ended with no errors. While it reported errors with 1, 3, 5, 7 irreducible representations.
How can I resolve this problem? Are there any suggestion? 

The input file is as following:
-----------------------------------------------------------------
!pyrazine $Revision: 2002.10 $
***, pyrazine
memory,400,m
print,orbitals,civector
basis=6-311++G**
geomtyp=xyz
geometry={x,y,z,ang
   10
 CASSCF000/6-311++G**  ENERGY=-262.86622286
 C          0.0000000000        1.1328007216        0.6909244716
 C          0.0000000000       -1.1328007216        0.6909244716
 C          0.0000000000        1.1328007216       -0.6909244716
 C          0.0000000000       -1.1328007216       -0.6909244716
 N          0.0000000000        0.0000000000        1.4014646930
 N          0.0000000000        0.0000000000       -1.4014646930
 H          0.0000000000        2.0523132892        1.2474678332
 H          0.0000000000       -2.0523132892        1.2474678332
 H          0.0000000000        2.0523132892       -1.2474678332
 H          0.0000000000       -2.0523132892       -1.2474678332
}
{hf;start,atden;orbprint,4,1}
{casscf;close,5,0,4,0,4,0,2,0;occ,7,2,5,1,6,1,4,1;wf,42,1,0}
{rs2c,shift=0.3}
-----------------------------------------------------------------

2011-03-04



Dr. Ying-Li Niu
--------------------------------
Department of Applied Chemistry
National Chiao-Tung University
Hsinchu, Taiwan 30010
TEL: 886-3-5712121 #56503
FAX: 886-3-5723764
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