[molpro-user] Un

[Łukasz Miądowicz]

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


-- 
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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