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

[Toshimasa Ishida]

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