[molpro-user] Convergence Problem for CASSCF

[김갑수]

Dear Molpro specialists,

 

Hi

 

I am newly buying Molpro (2015 version).

I am calculating 8 excited states with CASSCF + MRCI.

The calculation is often aborted with the message below.

However, the first 8 excited state calculation is successfully finished using 2010 version.  

I have no idea what the error message means.

===========================================================================================

Input for the 8 excited state calculation (2010 version is O.K)

 basis=6-31g 

 int;

 {rhf;wf,88,1,0;}

text, CASSCF for 1A’ state

 {multi;occ,50;close,36;start,2130.2;orbital,2140.2;natorb,,ci;wf,88,1,0;state,8;maxiter,40;orbprint,10}

{ci;occ,50;core,39;wf,88,1,0;state,8;maxiter,150;option,maxiti=250;option,nstati=10}

output

ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

 

   1  100   36    0    -550.95306450    -551.00628360   -0.05321910    0.07532454 0.00073140 0.04456236  0.13D+01  31416.75

   2   50   45    0    -551.04306018    -551.04959169   -0.00653152    0.08388576 0.00000137 0.00214808  0.27D+00  74031.77

 

 *** WARNING *** <S**2> =  0.000000000  0.000000000  0.000000000  2.000000014  2.000000022

 *** WARNING *** <S**2> =  2.000000018  0.000000000  0.000000000

 ANNIHILATE S =  1.0 COMPONENT

 ****  SINGULARITY IN SCHMIDT ORTHOGONALISER

  ISTATE =                      8

 GLOBAL ERROR fehler on processor   0

 ================================================================

Any comments will be greatly appreciated. 

  

With best wishes

 

G. Kim.





　 

　 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20160208/82484498/attachment-0001.html>