[molpro-user] Re: Error: MCSCF not converged
zhendong zhao
zzhao at olemiss.edu
Fri May 2 03:21:10 BST 2008
You should use maxit card to overcome the problem. My final trial result
is:
RS2C CASSCF HF-SCF
-139.05633715 -138.74835008 -138.60526163
basis=avtz
{hf;wf,17,1,1}
{casscf;maxit,64;wf,17,1,1;state,2}
{rs2c;wf,17,1,1;state,2}
ZZ
Quote:
Dear MOLPRO users,
I am running some calculations for CH3F+ (the lowset two energy states)
in the Ci (nosym) subgroup, hoping that CASSCF/RS2C will work out for
me and finally give me the energies of the two states. However, there
always be an error in RS2C calculation after MCSCF. Sometimes this
error occurs in CASSCF calculation. Can you help me to solve this
problem? Thank you very much!
*******************************************************************************
The input file:
***,CH3F
memory,400,m
geometry={nosym;
F
C F r1
H1 C r2 F e
H2 C r2 F e H1 120
H3 C r2 F e H1 -120
}
R1= 2.61448256
R2= 2.14453883
E =109.24490107
basis=avtz
{hf;wf,17,1,1}
{casscf;wf,17,1,1;state,2}
{rs2c;wf,17,1,1;state,2}
*********************************************************************************
*********************************************************************************
The error in output file:
1PROGRAM * RS2 (Multireference RS Perturbation Theory) Authors:
H.-J. Werner (1993), P. Celani (1998)
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Doublet
Number of electrons: 17
Maximum number of shells: 7
Maximum number of spin couplings: 429
Reference space: 10248 conf 38304 CSFs
N elec internal: 19855 conf 76230 CSFs
N-1 el internal: 24068 conf 158994 CSFs
N-2 el internal: 25653 conf 290763 CSFs
Number of electrons in valence space: 13
Maximum number of open shell orbitals in reference space: 9
Maximum number of open shell orbitals in internal spaces: 13
Number of core orbitals: 2 ( 2 0 )
Number of active orbitals: 11 ( 8 3 )
Number of external orbitals: 60 ( 38 22 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
(state averaged)
?Error: MCSCF not converged. This error exit can be avoided using the
IGNORE_ERROR option on the ORBITAL directive
***********************************************************************************************************
I have tried several times on this suggestion, but failed. How can I
overcome this error?
Yours, Yong
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