[molpro-user] SAPT problem

Andreas Hesselmann andreas.hesselmann at chemie.uni-erlangen.de
Wed Mar 3 10:41:11 GMT 2010


Dear Ayorinde,

does it really stop in the SAPT program or is it
before? Please send your full output.

Wishes,
Andreas


On Tuesday 02 March 2010 20:29, AYORINDE HASSAN wrote:
>  Dear Molpro  users,
> I am trying to do an SAPT energy decomposition of a Ca2+ complex.I was
> trying to use 6-311++G(2d,2p) basis set and I got the basis set from the
> emsl pnl server, but got the problem below (I do not think the problem is
> with  the basis set from emsl because when I do single point calculation
> and optimization with the basis set, it works, only problem is with SAPT) :
>
> SETTING GEOMTYP = XYZ
>
>  Variable memory set to 8000000 words, buffer space 230000 words
>
>  SETTING BASIS = USERDEF
>  SETTING CA = 2101.20000000
>  SETTING CB = 2102.20000000
>
>
>  Recomputing integrals since basis changed
>
>
>  Using spherical harmonics
>
> GLOBAL ERROR fehler on processor 2
>
>  GLOBAL ERROR fehler on processor 1
>
>  GLOBAL ERROR fehler on processor 3
>  ? Error
>  ? Non-integer zrow number: CA
>  ? The problem occurs in basis input (kerni)
>
>  GLOBAL ERROR fehler on processor 0
>
> The input is as follows:
> !examples/near_sapt_acdft.com $Revision: 2009.1 $
>   geomtyp=xyz
>   geometry={nosym;angstrom;noorient;
>   13
>   blah
>  Ca1,        0.00000,        0.00000,        1.67005
>   C2,        0.00000,        1.41120,       -0.78721
>   C3,        1.22213,        0.70560,       -0.78721
>   C4,        1.22213,       -0.70560,       -0.78721
>   C5,        0.00000,       -1.41120,       -0.78721
>   C6,       -1.22213,       -0.70560,       -0.78721
>   C7,       -1.22213,        0.70560,       -0.78721
>   H8,        0.00000,        2.49690,       -0.84358
>   H9,        2.16238,        1.24845,       -0.84358
>   H10,        2.16238,       -1.24845,       -0.84358
>   H11,        0.00000,       -2.49690,       -0.84358
>   H12,       -2.16238,       -1.24845,       -0.84358
>   H13,       -2.16238,        1.24845,       -0.84358
> }
> basis={
> !
> ! HYDROGEN       (4s,1p) -> [2s,1p]
> ! HYDROGEN       (1p)
> s, H , 18.7311370, 2.8253937, 0.6401217, 0.1612778
> c, 1.3, 0.03349460, 0.23472695, 0.81375733
> c, 4.4, 1.00000000
> p, H , 1.100000
> c, 1.1, 1.000000
> ! CARBON       (10s,4p,1d) -> [3s,2p,1d]
> ! CARBON       (1d)
> s, C , 3047.5249000, 457.3695100, 103.9486900, 29.2101550, 9.2866630,
> 3.1639270, 7.8682724, 1.8812885, 0.5442493, 0.1687144 c, 1.6, 0.0018347,
> 0.0140373, 0.0688426, 0.2321844, 0.4679413, 0.3623120 c, 7.9, -0.1193324,
> -0.1608542, 1.1434564
> c, 10.10, 1.0000000
> p, C , 7.8682724, 1.8812885, 0.5442493, 0.1687144
> c, 1.3, 0.0689991, 0.3164240, 0.7443083
> c, 4.4, 1.0000000
> d, C , 0.800000
> c, 1.1, 1.000000
> ! CALCIUM       (22s,16p,1d) -> [5s,4p,1d]
> ! CALCIUM       (1d)
> s, CA , 35264.8600000, 5295.5030000, 1206.0200000, 339.6839000,
> 108.6264000, 36.9210300, 706.3096000, 167.8187000, 53.8255800, 20.0163800,
> 7.9702790, 3.2120590, 14.1951800, 4.8808280, 2.1603900, 0.9878990,
> 0.4495170, 0.1873870, 1.0322710, 0.3811710, 0.0651310, 0.0260100 c, 1.6,
> 1.813501E-03, 1.388493E-02, 6.836162E-02, 2.356188E-01, 4.820639E-01,
> 3.429819E-01 c, 7.12, 2.448225E-03, 3.241504E-02, 1.226219E-01,
> -4.316965E-02, -6.126995E-01, -4.487540E-01 c, 13.18, 1.084500E-02,
> 2.088333E-01, 3.150338E-02, -5.526518E-01, -5.437997E-01, -6.669342E-02 c,
> 19.21, -4.439720E-02, -3.284563E-01, 1.163010E+00
> c, 22.22, 1.000000E+00
> p, CA , 706.3096000, 167.8187000, 53.8255800, 20.0163800, 7.9702790,
> 3.2120590, 14.1951800, 4.8808280, 2.1603900, 0.9878990, 0.4495170,
> 0.1873870, 1.0322710, 0.3811710, 0.0651310, 0.0260100 c, 1.6, 4.020371E-03,
> 3.100601E-02, 1.337279E-01, 3.367983E-01, 4.631281E-01, 2.257532E-01 c,
> 7.12, -1.289621E-02, -1.025198E-02, 1.959781E-01, 4.357933E-01,
> 3.996452E-01, 9.713636E-02 c, 13.15, -0.4298621, 0.006935829, 0.9705933
> c, 16.16, 1.00000000
> d, CA , 0.200000
> c, 1.1, 1.000000E+00
> }
>
>
> !=========delta(HF) contribution for higher order interaction terms====
> !sapt files
> ca=2101.2
> cb=2102.2
>
> !dimer
> {hf;wf,60,1,0;noenest}
> edm=energy
>
> !monomer A
> dummy,Ca1
>   {hf;wf,42,1,0; noenest;save,$ca}
>    ema=energy
>   sapt;monomerA
>
> !monomer B
> dummy,C2,C3,C4,C5,C6,C7,H8,H9,H10,H11,H12,H13
>   {hf;wf,18,1,0;noenest;start,atdens;save,$cb}
>  emb=energy
>   sapt;monomerB
>
> !interaction contributions
> sapt,SAPT_LEVEL=2;intermol,ca=$ca,cb=$cb,icpks=1
>
> !calculate high-order terms by subtracting 1st+2nd order energies
> eint_hf=(edm-ema-emb)*1000 mH
> delta_hf=eint_hf-e1pol-e1ex-e2ind-e2exind
>
>
> !=========DFT-SAPT at second order intermol. perturbation theory====
> !sapt files
> ca=2103.2
> cb=2104.2
>
> !shifts for asymptotic correction to xc potential
> eps_homo_pbe0_Ca=-1.6687     !HOMO(Ca)/PBE0 functional
> eps_homo_pbe0_c6h6=-0.2685      !HOMO(c6h6)/PBE0
> ip_Ca=1.8752                    !exp. ionisation potential
> ip_c6h6=0.4367                    !exp. ionisation potential
> shift_Ca=ip_Ca+eps_homo_pbe0_Ca !shift for bulk xc potential (Ca)
> shift_c6h6=ip_c6h6+eps_homo_pbe0_c6h6 !shift for bulk xc potential (c6h6)
>
> !monomer A
> dummy,Ca1
> {ks,pbe0; asymp,shift_c6h6;wf,42,1,0;save,$ca}
> sapt;monomerA
>
> !monomer B
> dummy,C2,C3,C4,C5,C6,C7,H8,H9,H10,H11,H12,H13
> {ks,pbe0; start,atdens; asymp,shift_Ca;wf,18,1,0; save,$cb}
> sapt;monomerB
>
> !interaction contributions
> sapt;intermol,ca=$ca,cb=$cb,icpks=0
> !add high-order approximation to obtain the total interaction energy
> eint_dftsapt=e12tot+delta_hf
>
> Any help would be appreciated.
>  Thanks
>  Ayorinde Hassan
>
>
>
>
>
>
>
>
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-- 
--------------------------------------------------
Andreas Hesselmann
Institut für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
-------------------------------------------------



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