[molpro-user] ECP for Ar+He
Andrey Pershin
anchizh93 at gmail.com
Fri Jan 26 09:43:53 CET 2018
Hans,
There's failing output
Andrey
2018-01-26 12:30 GMT+04:00 Hans-Joachim Werner <
werner at theochem.uni-stuttgart.de>:
> Dear Andrey,
> I don’t see that problem when running your input with the current
> distribution (2015.1). Which program version did you use? There must be
> something wrong, since certainly DK should not be used with ECPs. Please
> send the failing output.
> Best regards
> Joachim
>
> ---
> Prof. Dr. Hans-Joachim Werner
> Institut für Theoretische Chemie
> Universität Stuttgart
> Pfaffenwaldring 55
> 70569 Stuttgart, Germany
> e-mail: werner at theochem.uni-stuttgart.de
>
>
>
>
> > Am 25.01.2018 um 15:03 schrieb Andrey Pershin <anchizh93 at gmail.com>:
> >
> > 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
> >
> > Без вирусов. www.avast.ru
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
--
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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