[molpro-user] SAPT problem

Tue Mar 2 19:29:19 GMT 2010

 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