[molpro-user] ECP for Ar+He
Andrey Pershin
anchizh93 at gmail.com
Fri Jan 26 09:10:57 CET 2018
Kirk,
I'm using Molpro 2010.1
Andrey
2018-01-26 10:59 GMT+04:00 Peterson, Kirk <kipeters at wsu.edu>:
> Dear Andrey,
>
> I don’t know why the program has activated the DK integral code, but in
> any event it was going to fail anyway since the number of electrons and
> occupations are all wrong for the case of a 10 electron ECP on Ar : the rhf
> and below seem to be written for an all-electron calculation.
>
> What version of Molpro are you using?
>
> regards,
>
> -Kirk
>
> On Jan 25, 2018, at 6:03 AM, Andrey Pershin <anchizh93 at gmail.com> wrote:
>
> Dear colleagues,
>
> I try to calculate potential curves for Ar+He with ECP for Ar. I used this
> code:
> ***,ArHe
> memory,100,M
> gprint,civector,orbital=2;
> geometry={angstrom
> Ar
> He,Ar,R(i)}
> R=[20.,3.3,3.1,3.0,2.9,2.6,2.4,2.]
>
> basis={
> ECP, ar, 10, 4 ;
> 1; ! g-ul potential
> 2,1.000000000,0.000000000;
> 2; ! s-ul potential
> 2,10.261721000,68.667788010;
> 2,3.952725000,24.042766290;
> 2; ! p-ul potential
> 2,5.392714000,27.730763310;
> 2,2.699967000,4.045459040;
> 2; ! d-ul potential
> 2,8.086235000,-8.137476960;
> 2,4.016632000,-1.664528080;
> 1; ! f-ul potential
> 2,5.208459000,-3.400098450;
> spdfgh,1,aug-cc-pCV5Z;C;
> SP,1,EVEN,NPRIM=3,RATIO=2.5;
> spdfg,2,aug-cc-pV5Z;C;
> }
> do i=1,#R
> {RHF
> wf,20,1,2
> }
> {casscf
> closed,3,1,1,0
> occ,8,3,3,0;
> DYNW,2
> wf,20,1,2;state,4
> wf,20,2,2;state,3
> wf,20,3,2;state,3
> wf,20,4,2;state,2
> wf,20,1,0;state,5
> wf,20,2,0;state,3
> wf,20,3,0;state,3
> wf,20,4,0;state,2
> }
> {ci;closed,3,1,1,0;occ,8,3,3,0;orbital,ignore_error;wf,sym=
> 1,SPIN=2;state,4;save,5101.2}
> hlsdiag(1)=energd(1)
> hlsdiag(2)=energd(2)
> hlsdiag(3)=energd(3)
> hlsdiag(4)=energd(4)
> {ci;closed,3,1,1,0;occ,8,3,3,0;wf,sym=2,SPIN=2;state,3;save,5102.2}
> hlsdiag(5)=energd(1)
> hlsdiag(6)=energd(2)
> hlsdiag(7)=energd(3)
> {ci;closed,3,1,1,0;occ,8,3,3,0;wf,sym=3,SPIN=2;state,3;save,5103.2}
> hlsdiag(8)=energd(1)
> hlsdiag(9)=energd(2)
> hlsdiag(10)=energd(3)
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=4,SPIN=2;state,2;save,5104.2}
> hlsdiag(11)=energd(1)
> hlsdiag(12)=energd(2)
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=1,SPIN=0;State,5;save,5105.2}
> hlsdiag(13)=energd(1)
> hlsdiag(14)=energd(2)
> hlsdiag(15)=energd(3)
> hlsdiag(16)=energd(4)
> hlsdiag(17)=energd(5)
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=2,SPIN=0;state,3;save,5106.2}
> hlsdiag(18)=energd(1)
> hlsdiag(19)=energd(2)
> hlsdiag(20)=energd(3)
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=3,SPIN=0;state,3;save,5107.2}
> hlsdiag(21)=energd(1)
> hlsdiag(22)=energd(2)
> hlsdiag(23)=energd(3)
> {ci; closed,3,1,1,0;occ,8,3,3,0;wf,sym=4,SPIN=0;state,2;save,5108.2}
> hlsdiag(24)=energd(1)
> hlsdiag(25)=energd(2)
>
> {ci;hlsmat,ls,5101.2,5102.2,5103.2,5104.2,5105.2,5106.2,5107.2,5108.2}
>
> enddo
>
> On the RHF calculation Molpro wrote this text:
>
> ...
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 AR 8.00 0.000000000 0.000000000 -3.441963392
> 2 HE 2.00 0.000000000 0.000000000 34.352559236
>
> NUCLEAR CHARGE: 10
> NUMBER OF PRIMITIVE AOS: 442
> NUMBER OF SYMMETRY AOS: 327
> NUMBER OF CONTRACTIONS: 309 ( 116A1 + 75B1 + 75B2 +
> 43A2 )
> NUMBER OF CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 +
> 0A2 )
> NUMBER OF VALENCE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 +
> 0A2 )
>
>
> NUCLEAR REPULSION ENERGY 0.42334177
>
> One-electron integrals computed with SEWARD
>
> 2nd-order Douglas-Kroll-Hess method activated. Optimal DKH
> parametrization is used.
>
> GLOBAL ERROR fehler on processor 0
>
> How to check this problem?
>
> Best Regards,
> Andrey
>
> --
>
> Postgraduate Student Andrey Pershin
> Samara University, Samara, Russia
>
>
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--
Андрей Першин
аспирант Самарского университета
тел. +79093430429
e-mail: anchizh93 at gmail.com
Postgraduate Student Andrey Pershin
Samara University, Samara, Russia
phone. +79093430429
e-mail: anchizh93 at gmail.com
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