[molpro-user] CASPT2 optimisation of excited states.

[Justyna Zurek]

Hi, 

I'm trying to optimise geometry of my system on the first excited state PES. I'm using RS2 option for it. I tried two possibilities, one found in Molpro manual and the other on the mailing list. However none of them are working for me. 

Here is my first input (as in molpro manual):

hf;accu,12

{multi,
occ,25,8
closed,22,1
natorb,,ci
wf,58,1,0;state,2
}

rs2,mix=2,root=2,shift=0.5
wf,58,1,0
state,2
optg,gradient=1.d-5

---

which didn't work, however there was no error msg in the output of the job, it just stopped after printing this:

Weight factors for SA-density in H0:    0.500000  0.500000

 FIMAX=  0.13D+00  FXMAX=  0.40D-09  DIAG=  F  F  NOREF=1  NOINT=0  IHPPD=2

 Nuclear energy:                     350.06347029
 Core energy:                       -477.43127700
 Zeroth-order valence energy:        -27.22213055    -26.74158959
 Zeroth-order total energy:         -154.58993726   -154.10939630
 First-order energy:                -221.10951433   -221.39773959

 Using uncontracted singles

 Diagonal Coupling coefficients finished.               Storage:10600649 words, CPU-Time:      0.56 seconds.
 Energy denominators for pairs finished in 0 passes.    Storage:10170642 words, CPU-time:      0.00 seconds.


Here's the second input I've tried after looking into the mailing list:

 basis=STO-3G

 {hf,
 occ,24,5
 wf,58,1,0}

 {optg,gradient=1.d-5,procedure=runrs2}
    
 runrs2={   
  {casscf   
  occ,25,8  
  closed,22,1       
  wf,58,1,0;state,2}
  {rs2;state,1,2;option,nstati=2}
 }  


This doesn't work either. For some reason the job stops after printing this:

Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy
   2        -375.50713588
   1        -375.69945158

 Number of blocks in overlap matrix:     4   Smallest eigenvalue:  0.48D-02
 Number of N-2 electron functions:     625
 Number of N-1 electron functions: 4636170

 Number of internal configurations:               774334
 Number of singly external configurations:      30052386
 Number of doubly external configurations:         29991
 Total number of contracted configurations:     30856711
 Total number of uncontracted configurations:  471841242

Again no error msg so I have no idea what is wrong with it. 

Can anyone help? Thanks a lot. 

Regards,

Justyna Żurek
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