[molpro-user] rs3 opt

[Mintz, Benjamin J.]

Dear Users,

I am currently trying to perform a CASPT3 optimization, and I am running into a problem.  Specifically, I am trying to optimize the first excited state for my molecule.  The optimization converges, but the output looks like the optimization is utilizing the RS2 energies and not the RS3 energies.  I pasted part of the output below, which lists the RSPT2 and RSPT3 energies and the energies from the optimization.  I also pasted part of my input.  Why is the optimization not optimizing the RS3 energies?  Any help would be appreciate.  Let me know if I need to provide any more information. 

 {hf;wf,35,4,1;orbprint,4}
 {multi;occ,9,3,7,2;frozen,3,0,2,0;closed,8,0,6,0;wf,35,4,1;orbprint,4
 select
 con,2,2,2,0,0,1,0
 con,0,2,2,0,2,1,0
 con,2,2,0,0,0,2,1
 con,0,2,0,0,2,2,1
 }
 {rs3;state,1,2}
 {optg,numerical;
 inactive,d1;
 inactive,d2;
 inactive,d3;
 inactive,d4}


 

 Reference energy                    -192.00677670
 Nuclear energy                       130.22929885
 Kinetic energy                       192.49019540
 One electron energy                 -515.10328409
 Two electron energy                  192.28496840
 Virial quotient                       -1.00051338
 Correlation energy                    -0.58224014
 !RSPT2 STATE 2.4 Energy             -192.589016841281

 !RSPT2 STATE 2.4 Dipole moment         0.00000000     0.00000000     0.56683718
 Dipole moment /Debye                   0.00000000     0.00000000     1.44066205

 !RSPT expec            <2.4|H|2.4>  -192.490833418072

 Correlation energy                    -0.60081552
 !RSPT3 STATE 1.4 Energy             -192.607592225598

.
.
.

 END OF GEOMETRY OPTIMIZATION.    TOTAL CPU:     53836.6 SEC

 ITER.   ENERGY(OLD)    ENERGY(NEW)      DE          GRADMAX     GRADNORM    GRADRMS     STEPMAX     STEPLEN     STEPRMS
   1  -192.58901684  -192.59615035    -0.00713351  0.12323135  0.12793186  0.01421465  0.08500958  0.09811296  0.01090144
   2  -192.59615035  -192.59670839    -0.00055804  0.02893302  0.03046462  0.00338496  0.02788328  0.03482585  0.00386954
   3  -192.59670839  -192.59673641    -0.00002801  0.00508719  0.00606747  0.00067416  0.00630698  0.00935194  0.00103910
   4  -192.59673641  -192.59673813    -0.00000173  0.00063479  0.00121156  0.00013462  0.00214935  0.00300464  0.00033385
   5  -192.59673813  -192.59673824    -0.00000011  0.00021685  0.00036503  0.00004056  0.00049652  0.00066890  0.00007432



Thanks,
Benjamin J. Mintz
Research Associate, Postdoctoral
Oak Ridge Leadership Computing Facility (OLCF)
Oak Ridge National Laboratory
Phone: (865) 574-6639
Email: mintzbj at ornl.gov
Gmail: bm0037 at gmail.com