[molpro-user] State Averaged CASSCF calculations

[Benj FitzPatrick]

Tom,
I found this website useful for just that purpose.

http://setani.sci.hokudai.ac.jp/sapporo/Order.do;jsessionid=6726EB76B5048DA7442C277E7B3E8D41

Cheers,
Benj

---- Original message ----
>Date: Tue, 18 Nov 2008 14:50:57 +0000
>From: Tom Oliver <t.a.a.oliver at bristol.ac.uk>  
>Subject: [molpro-user] State Averaged CASSCF calculations  
>To: molpro-user at molpro.net
>
>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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