[molpro-user] Error in CI calculation.
Peter Knowles
KnowlesPJ at Cardiff.ac.uk
Mon Sep 11 15:11:01 BST 2006
It seems to me that the high-spin open-shell determinant that you
converge on with the MCSCF program is not the lowest in energy in its
symmetry; I would expect to see single occupancy in orbitals of
symmetries 2 and 4, perhaps
occ,15,5,13,5;closed,11,4,9,4;
You can test this out by running CASSCF calculations with slightly
enlarged active spaces.
Peter Knowles
On 7 Sep 2006, at 08:46, Wang Mingwei wrote:
> Hello everyone,
>
> I have met following same error several times when I do a CI
> calculation for the state of the highest spin multiplicities for
> different molecules:
>
> Number of core orbitals: 28 ( 9 5 9 5 )
> Number of active orbitals: 10 ( 5 0 5 0 )
> Number of external orbitals: 338 ( 114 72 97 55 )
>
> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
> (state 1.3)
>
> Coulomb and exchange operators available. No transformation done.
>
> Number of p-space configurations: 1
>
> Reference wavefunction optimized for reference space (refopt=1)
>
> State Reference Energy
> 1 -2462.39035181
> ..................
> ...............
> ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY
> ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
> 1 1 1 1.00000000 0.00000000 -2462.39035181
> 0.00000000 -0.10178291 0.00D+00 0.19D+00 1.32
> 2 1 1 1.31183661 -0.12878874 -2462.51914055
> -0.12878874 -0.02840665 0.24D-02 0.20D+00 35.64
>
> NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE
> VECTOR 1. INCREASE NSTATI!
>
> OVERLAP BETWEEN INITIAL AND PRESENT VECTORS
> 1
> 1 0.0602475
> ovmax= 6.02475161923600D-002 ovref= 6.02475161923600D-002
>
> ERROR EXIT
> CURRENT STACK: CIPRO MAIN
> And the following is the corresponding input file:
> ***,MnOMnO
> memory,250,m
> gprint,orbital,basis
> geomtyp=xyz
> geometry={
> x,y
> 4
> This is geometry input for MnOMnO with an xyz file
> Mn 0.000000 -1.791410 -0.037003
> O 1.369376 0.000000 0.115635
> O -1.369376 0.000000 0.115635
> Mn 0.000000 1.791410 -0.037003}
>
> basis={spdf,Mn,Bauschlicher-ANO;
> spd,O,6-311G*}
>
> dkroll=1
>
> rhf
> closed,12,5,11,5;
> wf,66,1,0
> orbprint,5
>
> multi
> occ,14,5,14,5;
> core,9,5,9,5;
> wf,66,3,10;
> maxiter,50
>
> mrci
> occ,14,5,14,5;
> core,9,5,9,5;
> wf,66,3,10;
> option,maxiti=500
>
> mrci
> occ,14,5,14,5;
> core,9,5,9,5;
> wf,66,1,0;
> option,maxiti=500
>
> My question is why such error occurs and how I could avoid such
> error.
> Thanks.
> mingwei
>
--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk WWW http://www.cardiff.ac.uk/chemy/
staff/knowles.html
More information about the Molpro-user
mailing list