[molpro-user] alaska gradient

[Haitao Ma]

Dear molpro-user,
I met the same proble as following, however, it's not because frozen core 
orbitals used in the multi:


.
.
.
 basis=vdz
 maxstep=40
 do i=1,maxstep
 If(I.eq.1) then
 int,cart
 pri,2
 hf
 wf,30,1,0
 else
 int,cart
 end if
 multi
 occ,19;
 closed,7;
.
.
.
.
1PROGRAM * FORCE (Gradient of the energy)

 SA-MCSCF information from    5101.1
 Orbitals from record         6666.2

 Number of closed-shell orbitals:  7 (  7 )
 Number of active orbitals:       12 ( 12 )
 Number of occupied orbitals:     19 ( 19 )

 Number of electrons=30     Singlet     Space symmetry=1      Wavefunction 
type: SA-MCSCF


 GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS

 Please try with segmented basis set

 ERROR EXIT
 CURRENT STACK:      MAIN


I am interested in the optimzing a conical interestion between 
singlet_0 and triplet_0. By the way, if the spinorbital coupleing constant 
is wanted, where can i download an example?
Thank you in advance.
yours sincerely
Haitao Ma

On Wed, 12 Jan 2005, H. -J. Werner wrote:

> The reason is that you have frozen core orbitals in muli. This case
> is only implemented in cadpac, and therefore generally contracted
> bases cannot be used.
> H.-J. Werner
> On Mi, 12 Jan 2005, Liu X wrote:
> 
> >Dear user
> >I use contracted basis in optg, so alaska gradients are default.
> >Unfortunately, from the output we can see that the program use cadpac
> >gradient instead. Why this happen? 
> >
> >INPUT
> >-----------------------------------------------
> >***,test 
> >
> >basis=avtz
> >geometry=goem
> >include,varable
> >
> >int
> >hf;orbital,2100.2
> >multi;core,5,2100.2;occ,24;closed,9;wf,39,1,1
> >optg
> >root,2;
> >method,qsd;
> >-------------------------------------------------
> >OUTPUT
> >----------------------------------------------------
> >STARTING GEOMETRY OPTIMIZATION FOR MULTI
> >
> >CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05
> >(ENERGY)
> >MAX. NUMBER OF STEPS:          50
> >
> >*** Long output written to logfile /home/liuxj/7/ts.log ***
> >
> >
> >GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
> >
> >Please try with segmented basis set
> >CURRENT STACK:      MAIN
> >
> >GA ERROR termxy
> >
> >GA ERROR ^@^@^@^@