[molpro-user] Molpro-user Digest, Vol 29, Issue 9

lydia theochemly at gmail.com
Thu Dec 9 14:52:04 GMT 2010


Hi Dr.Miadowicz,
I guess your problem come from the active space in the HF and CI.
{rhf;occ,1,0,0,0;wf,2,1,0;}
How  can the OCC be given like this?
In the CI module,
 {ci,nocheck;occ,3,2,2;....}
please try the {ci;noexc;occ,3,2,2,0}.

lydia


On Thu, Dec 9, 2010 at 7:00 AM,  <molpro-user-request at molpro.net> wrote:
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>   1. Un (?ukasz Mi?dowicz)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 8 Dec 2010 14:04:04 +0100
> From: ?ukasz Mi?dowicz <l.miadowicz at gmail.com>
> Subject: [molpro-user] Un
> To: molpro-user at molpro.net
> Message-ID:
>        <AANLkTi=uzdOW6e3QLsvT_N2ufz+FwrzKLGBONR0d_GL1 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-2"
>
> 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,
>
> ?ukasz Mi?dowicz
>
>
> --
> Department of Theoretical Physics and Quantum Informatics
> Faculty of Applied Physics and Mathematics
> Gdansk University of Technology
> ul. Gabriela Narutowicza 11/12
> 80-233 Gdansk, Poland
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