[molpro-user] State Averaged CASSCF calculations

[Kirk Peterson]

Tom,

these can be computed (with generally contracted basis sets) using the  
RS2 program and including the noexc option.  See Sec. 22.7 of the  
2008.1 manual.

regards,

Kirk

On Nov 18, 2008, at 6:50 AM, Tom Oliver wrote:

> Dear All,
>
> I am currently trying to optimize state-averaged CASSCF excited  
> states for
> small heteroaromatic systems using CPMCSCF which requires segmented  
> basis
> sets. I would like to use contracted basis sets (as given in the  
> molpro
> basis library), but cannot do this. Is there an alternative way of
> calculating optimised state-averaged CASSCF excited states? Or at  
> least
> using segmented basis sets in a more meaningful way?
>
> I would be most grateful if anyone could help.
>
> Many thanks
>
> Tom
>
> My input looks like:
>
> memory,30,m
>
> geometry={
> ANGSTROM
> C
> C                  1              B1
> N                  1              B2    2              A1
> H                  3              B3    1              A2    2
> D1
> H                  1              B4    3              A3    2
> D2
> H                  2              B5    1              A4    3
> D3
> C                  2              B6    1              A5    3
> D4
> H                  7              B7    2              A6    1
> D5
> N                  7              B8    2              A7    1
> D6}
>
> B1=1.37914855
> B2=1.35799100
> B4=1.07917398
> B5=1.07872848
> B6=1.41281136
> B7=1.08068329
> B8=1.32916568
> A1=106.10333601
> A2=127.85599586
> A3=121.83299143
> A4=127.26010479
> A5=104.50045469
> A6=128.63998526
> A7=112.00582846
> D1=180.00000000
> D2=180.00000000
> D3=180.00000000
> D4=0.00000000
> D5=180.00000000
> D6=0.00000000
>
>
> B3a=[1.0]
> B3=B3a(1)
>
> basis={
> spd,c,aug-cc-pvtz;c
> s,h,aug-cc-pvtz;c
> spd,n,aug-cc-pvtz;c
> }
>
>
> {hf
> occ,15,3
> orbprint
> wf,36,1,0
> }
>
> do i=1,#B3a
> B3=B3a(i)
>
> {casscf
> occ,17,5,
>
> closed,13,0,
>
> natorb,,ci
> wf,36,2,0;state,2
> CPMCSCF,GRAD,1.2,2.2}
>
> {optg
> inactive,B3}
>
> {casscf
> occ,17,5,
>
> closed,13,0,
>
> natorb,,ci
> wf,36,2,0;state,2
> CPMCSCF,GRAD,1.2,2.2}
>
> {rs2c,shift=0.3
> occ,17,5
> closed,13,0
> core,5,0
> state,1,2,
> wf,36,2,0}
>
> ept2_root2(i)=emp2
>
> enddo
>
> And the output ends:
>
> PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
> Werner
>
>
> *** Long output written to logfile /Users/stephen/Downloads/ 
> steve.log ***
>
>
> Geometry optimization using default procedure for command CASSCF
>
> Inactive variables:    B3
>
> Active variables:      B1 B2 A1 A2 D1 B4
>                        A3 D2 B5 A4 D3 B6
>                        A5 D4 B7 A6 D5 B8
>                        A7 D6
>
> Geometry written to block  1 of record 700
>
> GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
>
> Please try with segmented basis set
>
>
> ----------------------
> Tom Oliver
> Laser Group
> School of Chemistry
> University of Bristol
> BS8 1TS
>
> Email: t.a.a.oliver at bristol.ac.uk
> Tel: 0117 928 9938
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