[molpro-user] {SPAM}? IS THIS A BUG?

[Tim Robinson]

Hi Liu
you will need to define some of the closed orbitals as core, because in
ci, closed "orbitals do not form part of the active space, i.e., they
are doubly occupied in all reference CSFs; however, in contrast to the
core orbitals (see CORE), these orbitals are correlated through single
and double excitations."
cheers
tim

On Wed, 2005-02-02 at 09:15, Liu X wrote:
> Dear all
> There are my input and output 
> 
> ***,HCO+HNO2
>  memory,346,m
>  file,2,050128
>  print,orbital
>  basis={spdf,o,avtz;c;spdf,n,avtz;c;spdf,c,avtz;c;spd,h,avtz;c}
>  geometry={angstrom;nosym;
>        O
>        H                  1              B1
>        N                  1              B2    2              A1
>        O                  3              B3    1              A2    2      
> D1
>        C                  2              B4    3              A3    4      
> D2
>        H                  5              B5    1              A4    3      
> D3
>        O                  5              B6    1              A5    6      
> D4
>       }
>  B1 =         1.31249660
>  B2 =         1.25722742
>  B3 =         1.18201352
>  B4 =         1.32903547
>  B5 =         1.08528492
>  B6 =         1.18976818
>  A1 =       106.88071478
>  A2 =       118.40613247
>  A3 =       141.12503195
>  A4 =       110.34742463
>  A5 =       123.77205222
>  D1 =        -0.89253494
>  D2 =         3.01301065
>  D3 =        68.77481132
>  D4 =       181.84874257 
> 
> rhf
> multi;occ,24;closed,9;wf,39,1,1
> ci;occ,24;core,5;closed,9;wf,39,1,1
>  --- 
> 
> ****************************************************************************
> ******************************************************
> 
> 1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J.
> Werner, P.J. Knowles, 1987
> 
> 
> TOO MANY ACTIVE ORBITALS: 19 THIS VERSION ALLOWS 16
> 
> ERROR EXIT
> CURRENT STACK:      CIINP  CIPRO  MAIN
> 
> 
> **************************************************
> I have already gave the CLOSED card in CI
> closed is 9 and occ is 24, thus active is only 15
> why the program said 19 active orbitals? 
> 
> Thank you
> Best regards!
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-- 
Tim Robinson
HPC Consultant, Manchester Computing
The University of Manchester
Kilburn Building, Oxford Road
Manchester M13 9PL
tel: 0161 275 0603 
mob: 07748722048