MCSCF gradient contracted basis

[molpro-support at tc.bham.ac.uk]

On Date: Tue, 30 Nov 1999 17:29:04 +0100 Claudio Carra <Claudio.Carra at unifr.ch> wrote:

> Dear Molpro-support,
> Recentely I was interested in calculating geometries of
> excited states. In this particular case, where I want
> to caculate the geometry of the 1A2 state, from this imput:
> 
> 
> ***, CASSCF(8,7)
> memory,20,M;
> basis=6-31g*;
> ! pyrrole C2v, project1*
> geometry={
> A4,H,    0.000000*ANG,    2.133241*ANG,    0.000000*ANG;
> A3,N,    0.000000*ANG,    1.148896*ANG,    0.000000*ANG;
> A1,C,    1.131598*ANG,    0.338334*ANG,    0.000000*ANG;
> A1,C,   -1.131598*ANG,    0.338334*ANG,    0.000000*ANG;
> A1,C,   -0.717453*ANG,   -1.001034*ANG,    0.000000*ANG;
> A2,H,   -2.135096*ANG,    0.763043*ANG,    0.000000*ANG;
> A2,H,    2.135096*ANG,    0.763043*ANG,    0.000000*ANG;
> A1,C,    0.717453*ANG,   -1.001034*ANG,    0.000000*ANG;
> A2,H,    1.361401*ANG,   -1.874599*ANG,    0.000000*ANG;
> A2,H,   -1.361401*ANG,   -1.874599*ANG,    0.000000*ANG;}
> 
> int;
> gprint,orbital;
> hf;
> wf,36,1,0;
> occ,9,6,2,1;
> orbital,2100.2;
> 
> multi; !first MOs guess
> start,2100.2;
> occ,10,6,2,3;
> core,3,2,0,0,;
> closed,8,6,0,0;
> rotate,9.1,6.1;  !altering to include the N-H si and si*
> save,,5000.1;
> wf,36,4;
> state,1;
> weight,1;
> orbital,2140.1;
> 
> multi; !MOs OK!!
> start,5000.1,2140.1;  !read CI vector and MOs from MCSCCF
> occ,10,6,2,3;
> core,3,2,0,0;
> closed,8,6,0,0;
> save,,5000.2;
> wf,36,4;
> state,1;
> weight,1;
> 
> start,5000.2,2140.2;
> optg;
> save,720,1;
> optg;
> start,720.1;
> 
> ---
> 
> 
> I got the following message of error:
> 
> 
>  STARTING GEOMETRY OPTIMIZATION FOR MULTI
> 
>  CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05
> (ENERGY)
>  MAX. NUMBER OF STEPS:          50
> 
>  GEOMETRY OPTIMIZATION STEP  1
> 
> 1PROGRAM * ALASKA (Gradient of the energy)     Author: R. Lindh
> 
> 
>  Sorry, SA-MCSCF gradients and NACME's not yet implemented for generally
> contracted basis
> sets
> 
>  ERROR EXIT
> 
> What do you suggest me to do to solve this basis sets problem?
> thanks a lot
> best regards
> claudio carra
> 
> ************************************************
> Claudio Carra
> Institute for Physical Chemistry
> University of Fribourg
> Perolles, ch du Musee 9
> CH-1700 FRIBOURG
> Switzerland
> 
> E-mail:	  	Claudio.Carra at unifr.ch
> Tel:	 	++41-26-300-8696
> FAX:		++41-26-300-9737
> Office:	  	404
> WWW page:	http://sgich1.unifr.ch/pc/carra.html
> ************************************************
>