[molpro-user] Un
Alexander Mitrushchenkov
Alexander.Mitrushchenkov at univ-paris-est.fr
Thu Dec 9 15:29:41 GMT 2010
Lukasz,
It might be indeed that such a light atom is not implemented for ECP density
guess; you can always try to use a simple H0 diagonalization as a start,
something like
start,h0
inside RHF block.
With CI it might be tricky but normally it means that your reference state
is not good. Usually increasing nstati by 1 or 2 helps but if not this means
that reference is really bad and then your CI would have been meaningless
anyway. Then the orbital investigation/plot could give a hint.
Cheers,
Sasha
On Wednesday, December 08, 2010 02:04:04 pm Łukasz Miądowicz wrote:
> Dear Molpro Users!
>
> I'm trying to do some calculations of Spin - Orbit coupling for KLi
> diatomic molecule
> I'm using ECP approach in my calculations rather than Breit-Pauli operator.
>
> Here's my input file:
>
> ***,kli
>
> memory,100,m;
>
> GPRINT,BASIS,DISTANCE,ANGLES,ORBITAL,CIVECTOR,PAIRS,CP,CS,REF,PSPACE,MICRO,
> VARIABLE,OPTIONS,THRESHOL,ZMATRIX,MPPERR,OPERATOR,EXTENSIO; rvec=[30.]
> !rvec=[70,40.,20.,10.,3.]
>
> do i=1,#rvec
> rkli=rvec(i)
>
> geometry={li;k,li,rkli}
>
> basis={
>
> ecp,li,ecp2sdf;
>
> ECP,k,18,3,3;
> 1; 2,1.000000,0.000000;
> 1; 2,0.853000,13.564000;
> 1; 2,0.369600,2.648000;
> 1; 2,0.663900,-4.517000;
>
> 1; 2,0.853000,-0.4;
> 1; 2,0.369600,1.0;
> 1; 2,0.663900,1.0;
>
>
> s,li,ecp2sdf;
> s,li,15.385230,0.010159;
>
> p,li,ecp2sdf;
> p,li,4.076012,0.007058;
>
> d,li,cc-pV5Z;
> d,li,1.043103,0.026579;
>
> f,li,cc-pV5Z;
> f,li,0.556818,0.055000;
>
> s,k,ecp18sdf;c;
> s,k,4.535573,0.009433;
>
> p,k,ecp18sdf;c;
> p,k,0.940156,0.004358;
>
> d,k,ecp10mdf;c;
> d,k,3.954897,0.010789;
>
> f,k,ecp10mdf;c;
> f,k,1.680236,0.029604;
>
> }
>
> {cpp,init,1;
> li,1,0.1915,,,0.831;}
>
> {cpp,init,1;
> k,1,5.354,,,0.29;}
>
>
> {rhf;occ,1,0,0,0;wf,2,1,0;}
>
>
> {multi,maxit=50;occ,3,2,2,0;
> wf,2,1,2;state,3;
> wf,2,2,2;state,2;
> wf,2,3,2;state,2;}
>
>
> {ci,nocheck;occ,3,2,2;option,maxit=199,maxiti=500;wf,2,1,0;save,
> 3010.1;state,3;}
> {ci,nocheck;occ,3,2,2;option,maxit=199,maxiti=500;wf,2,1,2;save,
> 3012.1;state,3;}
>
> lsint;
>
> {ci;hlsmat,ecp,3010.1,3012.1;}
>
>
>
> I get some errors:
>
> 1) First is (this error occures even if I do simple RHF procedure for
> molecules that contains Li )
> When I was making my calculations in 2006.1 version of molpro (without SO
> coupling, just simple rhf, multi and ci) I didn't get this error.
> Why Li is treated as a unimplemented atom ?
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 1+ 1- SPACE SYMMETRY=1 SPIN
> SYMMETRY=Singlet
> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
> MAX. NUMBER OF ITERATIONS: 60
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 1 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
>
> Number of closed-shell orbitals: 1 ( 1 0 0 0 )
>
>
>
> Unimplemented atom: LI No density guess!
>
>
> 2) Second is in CI procedure :
>
> Coefficients of doubly external configurations greater than 0.0500000
> =====================================================================
>
> PAIR I J -> K L NP SYM REF COEFFICIENTS
>
> 1 2.3 2.3 4.2 4.2 1 1 3 0.00000354 -0.00024202
> -0.15885604
> 1 2.3 2.3 4.3 4.3 1 1 3 0.00000354 -0.00024205
> -0.15884053
> 1 2.3 2.3 4.2 10.2 1 1 3 0.00000583 0.00006029
> 0.09289244
> 1 2.3 2.3 4.3 10.3 1 1 3 0.00000583 0.00006029
> 0.09289243
> 1 2.3 2.3 10.2 10.2 1 1 3 -0.00000410 0.00006513
> -0.05687544
> 1 2.3 2.3 10.3 10.3 1 1 3 -0.00000410 0.00006514
> -0.05687519
>
> ? Error
> ? Insufficient overlap
> ? The problem occurs in cihdia
>
>
> I tried to increase NSTATI but without any results, if I increase NSTATI
> too much i get
> "MORE STATES THAN CONFIGURATIONS SPECIFIED"
>
>
> Can you have any ideas ?
>
> Do you have any practice in calculating SO Coupling but with using ECP
> approach rather than Breit-Pauli operator?
>
>
> Thank you very much,
>
> Łukasz Miądowicz
--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: Alexander.Mitrushchenkov at univ-mlv.fr
-----------------------------------------
More information about the Molpro-user
mailing list