[molpro-user] Molpro configs and rigid optimisation

[Daniel Nurkowski]

Dear Molpro users,

I would like to ask you for a small advice. I have two questions:

1) Could you please tell me what is a proper syntax of $HOME/.molprorc
file? At the moment I can not get my system variables expanded. For
example, if in my .molprorc file I have:

--no-backup
--no-xml-output
-d /scratch/$USER/molpro_scratch
-W /scratch/$USER/molpro_scratch
-I /scratch/$USER/molpro_scratch

Then $USER is not properly expanded. I have tried many different ways
to get it working, but for some reason it failed. Apart from that, if
I set:

--backup 2

to have two files backed up then molpro fails with an error that "more
than 1 input file is not allowed" . I would be very grateful for any
advice. (I am aware that I might be missing something simple).


2) My second question is about an optimisation of the geometry to a
specifc state in a state-average CASPT2 calculation. I am trying to
optimise lowest electronic state either keeping fragments fixed or
relaxed at some fixed distance R5. I need to use SA-CASSCF in order to
avoid root-flipping errors. I also can not use symmetry in this
particular case. My example is for CAS(6e,4o)  (1 TiCl3 radical
orbital and 3p Cl orbitals) where I compute orbitals for 3 electronic
states.

So far my attempts have failed. The optimisation goes for a few steps
and then there is a convergence problem in "multi". I was then
wondering if there is a way to run a job with larger CAS prior to the
main job in the optimisation scheme to help with the convergence?
However, when I tried that then only the last multi job is taken into
account for the optimisation routine.

Here is my input file:

***, TiCl3--Cl rigid opt
memory,300,M
angstrom
nosym
geometry={
Ti1
Cl1,  Ti1,  r2
Cl2,  Ti1,  r3,  Cl1,  a3
Cl3,  Ti1,  r4,  Cl1,  a4,  Cl2,  d4
Cl4,  Ti1,  r5,  Cl1,  a5,  Cl2,  d5
}
R2= 2.2030  ANGSTROM
R3= 2.2030  ANGSTROM
A3= 120.00  DEGREE
R4= 2.2030  ANGSTROM
A4= 120.00  DEGREE
D4= 180.03  DEGREE
A5=  90.17  DEGREE
D5=  91.45  DEGREE
R5=3.0

basis=cc-pVDZ
{rhf; wf,90,1,2}
! Running optimisations
        {multi; closed, 42; occ, 46; wf, 90, 1, 0; state, 3};
        {rs2, shift=0.2; state, 3}
        e1=energy(1)
        if (energy(2).LT.e1) then
          e1=energy(2)
        endif
        if (energy(3).LT.e1) then
          e1 = energy(3)
        endif
       {optg, variable=e1, maxit=100; active, A5, D5; inactive, R5}
---

Best regards,
Daniel