[molpro-user] SA-CASSCF optimisation with ALASKA

[benjamin gonon]

Dear Molpro Users and Developers

I'm actually encountering a problem in performing optimization with state specific gradient including cpmcscf. If i well understand Molpro Manual, this need to include a CPMCSCF card in MCSCF group and use ALASKA gradient code (supposed to be the default)
I think i did this well:

***,Benzopyran lvtz m0 from tzvp_ff8_m0
memory,256,m
print,basis,orbitals,civector
file,2,opt_m0_p.orb
angstrom
geometry={
 O         1.3386479151  0.2499265339  1.1131472650
 C         0.6499269329  0.0480810420 -0.0369450521
 ...
 H         2.4512551180 -0.0836659930 -1.1693504673
}
cartesian
basis=vtz(d),h=vdz(p)
{mcscf
start,2143.2
closed,29
occ,40
wf,70,1,0;state,2
orbital,2143.2
cpmcscf,grad,1.1
}

GRADTYP=ALASKA
force
optg
---

Unfortunately this doesn't seem to work and get me this too relevant error lines in output:
VARIABLE ALASKA UNDEFINED, ASSUMING 0
...
 GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS

This is showing the ALASKA gradinet code is note used here. I read somewhere (maybe in Manual) Alaska didn't work with frozen core but my core orbitals are not frozen, so i don't know where does it come from.

I know the same gradient can be computed using the rs2 program and that's probably what i will do in the end. But i would prefer to use this straight method than use rs2 code, as i will need to compute non-adiabatic coupling and optimize conical intersection.

Thank you for your help,
Best regards

Benjamin GONON
 
CTMM Team
Institut Charles GERHARDT - CNRS 5253
Université Montpellier 2 - Bât.15 - CC 1501
Place Eugène Bataillon
34 095 Montpellier Cedex


 		 	   		  
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