[molpro-user] Analytical gradients for DF-MULTI (DF-CASSCF)

[Werner Gyorffy]

Dear Toshimasa,

State-averaged MCSCF/CASSCF and CASPT2 analytical gradients using the DF 
approximation are available through the RS2 gradient program. For 
MCSCF/CASSCF gradient, one must use the NOEXC directive in the rs2 card. 
For input examples, see the df_casscf_opt and df_caspt2_opt tests in the 
Molpro/testjobs directory. Your input then would be something like this:

::::::::::::::
memory,2,m

punch,h2o.pun

gthresh,energy=1.d-7
geometry={
O;               !define z-matrix
H1,O,r;
H2,O,r,H1,a
}

r =1.0 ang
a = 100.0

basis={
   default,6-31G(d)
  set,fit              ! defines a basis set called fit
   default,vqz/jkfit
}
{cfit,basis=fit}      ! defines the DF basis set for all calculations

df-hf;                                      !do scf

{df-multi;
  maxiter,40;
  occ,6;closed,4;
  thresh,pspace=10.0;
  wf,sym=1,charge=0;state,2;}

{df-rs2;             ! invokes the rs2 programs
noexc;               ! considers only the reference space
state,1,1}           ! for the ground state

optg
::::::::::::::

These programs are still under development. More flexible input options 
and a full documentation is coming soon.

Regards,

Werner.

-- 
    Dr. Werner Győrffy

    Institut für Theoretische Chemie
    Universität Stuttgart
    Pfaffenwaldring 55
    D-70569 Stuttgart
    Germany

    Email: gyorffy at theochem.uni-stuttgart.de
    Phone: +49 711 68569084
    Fax: +49 711 68564442
    WWW: http://www.theochem.uni-stuttgart.de/

On 10/04/2012 04:09 AM, Toshimasa Ishida wrote:
> Dear all:
>
> I tried calculating analytical gradients of DF-MULTI
> because Recent Change B.0.12 in the manual describes
> that the gradients are now available.
>
> Unfortunately, the attempt failed, and the last five lines of the output are as follows:
>
> --------------------------------------------------------------------
> Geometry optimization using default procedure for command DF-MULTI
>
>   Geometry written to block  1 of record 700
>   ? Error
>   ? Record not found
>   ? The problem occurs in readm
> --------------------------------------------------------------------
>
> On the other hand, the following attempts were found to be successful:
>
> 1. DF-HF optimization with analytical gradients (just 'optg')
> 2. DF-MULTI single point calculation (without 'optg')
> 3. DF-MULTI optimization with numerical gradients ('optg,numerical')
>
> It seems the analytical gradients for DF-MULTI are not available yet.
> Is that correct?
>
> The following is the input used for the failed attempt:
>
> --------------------------------------------------------------------
> memory,800,m
>
> punch,h2o.pun
>
> gthresh,energy=1.d-7
> geometry={
> O;               !define z-matrix
> H1,O,r;
> H2,O,r,H1,a
> }
>
> r =1.0 ang
> a = 100.0
>
> basis=6-31G(d)
>
> df-hf,df_basis=vqz;                         !do scf
>
> {df-multi,df_basis=vqz;
>   maxiter,40;
>   occ,6;closed,4;
>   thresh,pspace=10.0;
>   wf,sym=1,charge=0;state,2;
>   cpmcscf,grad,state=1.1
>   }
>
> optg
> --------------------------------------------------------------------
>
> Thank you very much for your comments and suggestions in advance.
>
> Best regards,
>
> Toshimasa Ishida
> -------------------------------------------
> Toshimasa ISHIDA
> ishida at fukui.kyoto-u.ac.jp
> Program-Specific Associate Professor
> Fukui Institute for Fundamental Chemistry, Kyoto Univ.
> 34-4, Takano-nishihirakicho, Sakyo-ku, Kyoto 606-8103, Japan Phone, Fax:
> +81-75-711-7838
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>