[molpro-user] Un
Łukasz Miądowicz
l.miadowicz at gmail.com
Wed Dec 8 13:04:04 GMT 2010
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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