[molpro-user] ECP for Ar+He

Andrey Pershin anchizh93 at gmail.com
Mon Jan 29 08:06:03 CET 2018 

I deleted string DKROLL=3, but now I get error in CASSCF procedure. Full
output in attached file

2018-01-29 2:29 GMT+04:00 Peterson, Kirk <kipeters at wsu.edu>:

> Andrey,
>
> from your output, you’ve actually set DKROLL=3 which you do not want to
> do. You can’t mix DK and ECPs.
>
> regards,
>
> -Kirk
>
> PS - if in the future you want to do a DKH3 calculation without ECPs,
> you’ll want to use DKHO=3 (DKROLL is an antiquated keyword that just turns
> DKH2 on or off)
>
> On Jan 26, 2018, at 12:43 AM, Andrey Pershin <anchizh93 at gmail.com> wrote:
>
> 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
>> <https://maps.google.com/?q=Pfaffenwaldring+55+%0D+70569+Stuttgart,+Germany&entry=gmail&source=g>
>> 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,5101.2,5102.2,5103.2,5104.2,5105.2,5106.2,510
>> 7.2,5108.2}
>> >
>> > 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
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.avast.ru&d=DwMFaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=qFoEQ4MVO7O9rSH9Ov0qt-L70tDSa6MN26q98pUV_OQ&s=6Fnux4THFHepMYqqVqxoqBIpSsQ3DH_qpDs32Lehra4&e=>
>> > _______________________________________________
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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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>


-- 
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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