[molpro-user] help

Mon Sep 26 12:50:38 CEST 2016

 Good morning Dear sir. I am a new molpro 2009 user.I am trying to compute the PES for collision AlCl-He using the ccsd(t)-f12 with my own basis. 
But I have a little problem with my input.This is what I submited
***,potentiel d'interaction AlCl avec He
memory,140.0,m;
GPRINT,orbitals,civector,basis
!basis={
!
!SODIUM
!
!s,Na,0.9,0.6,0.1;
!p,Na,0.9,0.6,0.1;
!d,Na,0.6,0.2;
!f,Na,0.3;
!}

explicit,df_basis_exch=vtz,df_basis=avtz,ri_basis=vtz,thrcabs=1.d-10,thrcabs_rel=1.d-10
 local,cpldel=1,domsel=1

 explicit,ansatz=3C(D),singles=1

basis={
! HELIUM       (7s,2p) -> [4s,2p]
! HELIUM       (7s,2p) -> [4s,2p]
s, HE , 234.0000000, 35.1600000, 7.9890000, 2.2120000, 0.6669000, 0.2089000, 0.0513800
c, 1.4, 0.0025870, 0.0195330, 0.0909980, 0.2720500
c, 5.5, 1
c, 6.6, 1
c, 7.7, 1
p, HE , 0.9781000, 0.3590000
c, 1.1, 1
c, 2.2, 1
! ALUMINUM       (16s,12p,3d) -> [6s,6p,3d]
! ALUMINUM       (16s,12p,3d) -> [6s,6p,3d]
s, AL , 205500.0000000, 30780.0000000, 7006.0000000, 1985.0000000, 649.1000000, 235.0000000, 91.6200000, 37.6700000, 15.9100000, 5.8500000, 2.5420000, 1.0570000, 0.1455000, 0.2931000, 0.0565000, 0.0221000
c, 1.13, 0.0000679, 0.0005271, 0.0027620, 0.0114728, 0.0398188, 0.1150400, 0.2608870, 0.3963860, 0.2845970, 0.0444583, -0.0048984, 0.0026125, 0.0007221
c, 1.13, -0.0000176, -0.0001372, -0.0007189, -0.0030115, -0.0106014, -0.0321345, -0.0803156, -0.1567940, -0.1683760, 0.1268790, 0.5614940, 0.4366130, -0.0114563
c, 1.13, 0.0000041, 0.0000317, 0.0001661, 0.0006950, 0.0024551, 0.0074460, 0.0188253, 0.0372772, 0.0419496, -0.0354375, -0.1751320, -0.2762030, 0.6528090
c, 14.14, 1
c, 15.15, 1
c, 16.16, 1
p, AL , 444.4000000, 105.1000000, 33.4700000, 12.3300000, 4.8690000, 1.9610000, 0.7834000, 0.1888000, 0.0555700, 0.0146000, 3.1681000, 0.3431000
c, 1.8, 0.0016279, 0.0130687, 0.0612341, 0.1878700, 0.3604520, 0.4084540, 0.1886400, 0.0097651
c, 1.8, -0.0002863, -0.0024231, -0.0108658, -0.0364307, -0.0641074, -0.0972239, 0.0147437, 0.5034480
c, 9.9, 1
c, 10.10, 1
c, 11.11, 1
c, 12.12, 1
d, AL , 2.0108000, 0.4092000, 0.1363000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
! CHLORINE       (16s,12p,3d) -> [6s,6p,3d]
! CHLORINE       (16s,12p,3d) -> [6s,6p,3d]
s, CL , 456100.0000000, 68330.0000000, 15550.0000000, 4405.0000000, 1439.0000000, 520.4000000, 203.1000000, 83.9600000, 36.2000000, 15.8300000, 6.3340000, 2.6940000, 0.4313000, 0.9768000, 0.1625000, 0.0591000
c, 1.13, 0.0000493, 0.0003830, 0.0020085, 0.0083856, 0.0294703, 0.0878325, 0.2114730, 0.3653640, 0.3408840, 0.1021330, 0.0031168, 0.0010575, 0.0001561
c, 1.13, -0.0000138, -0.0001073, -0.0005651, -0.0023614, -0.0084589, -0.0259638, -0.0686362, -0.1418740, -0.1993190, -0.0195662, 0.4997410, 0.5637360, -0.0083509
c, 1.13, 0.0000042, 0.0000324, 0.0001711, 0.0007142, 0.0025671, 0.0078855, 0.0210867, 0.0442264, 0.0651670, 0.0060301, -0.2064950, -0.4058710, 0.7256610
c, 14.14, 1
c, 15.15, 1
c, 16.16, 1
p, CL , 663.3000000, 156.8000000, 49.9800000, 18.4200000, 7.2400000, 2.9220000, 1.0220000, 0.3818000, 0.1301000, 0.0419000, 4.8105000, 0.8030000
c, 1.8, 0.0024045, 0.0192148, 0.0885097, 0.2560200, 0.4369270, 0.3503340, 0.0585495, -0.0045842
c, 1.8, -0.0006521, -0.0051944, -0.0246938, -0.0728167, -0.1340300, -0.0947742, 0.2622890, 0.5646670
c, 9.9, 1
c, 10.10, 1
c, 11.11, 1
c, 12.12, 1
d, CL , 6.2142000, 0.9921000, 0.3064000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
!
!Na
s,Na,0.9,0.6,0.1;
p,Na,0.9,0.6,0.1;
d,Na,0.6,0.2;
f,Na,0.3;
}
!END

ralcl=4.02678 Bohr
mcl=35.4527
mal=26.98153
rcmal=mcl*ralcl/(mal+mcl)
rcmcl=ralcl-rcmal
ii=0
tet= [30 90 180] Degree
do j=1,#tet
rcmhe= [5.0 6.0 10.0] Bohr
do i=1,#rcmhe
ii=ii+1
xhe=rcmhe(i)*cos(tet(j))
yhe=rcmhe(i)*sin(tet(j))
xNa=xhe/2
yNa=yhe/2

   geometry={q1;
             A,Al,-rcmal,0.0,0.0;
             A,Cl,rcmcl,0.0,0.0;
             A,He,xhe,yhe,0.0;
             A,Na,xNa,yNa,0.0}

teta(ii)=tet(j)
r(ii)=rcmhe(i)
!-;
dummy,Na
{rhf-scf;wf,32,1,0;orbital,2100.2;}
ccsd(t)-f12,;wf,32,1,0;maxit,80;
eccsdtmolat(ii)=energy

dummy,He,Na
teta(ii)=tet(j)
r(ii)=rcmhe(i)
{rhf-scf;wf,30,1,0;orbital,2101.2;}
ccsd(t)-f12;wf,30,1,0;maxit,80;
eccsdtmol(ii)=energy

dummy,Al,Cl,Na
teta(ii)=tet(j)
r(ii)=rcmhe(i)
{rhf-scf;wf,2,1,0;orbital,2102.2;}
ccsd(t)-f12;wf,2,1,0;maxit,80;
eccsdtat(ii)=energy

pot(ii)=(eccsdtmolat(ii)-eccsdtmol(ii)-eccsdtat(ii))*tocm
!-;

table,teta,r,eccsdtmolat,eccsdtmol,eccsdtat,pot
enddo;
enddo;
table,teta,r,eccsdtmolat,eccsdtmol,eccsdtat,pot
save,alclhe-avdz-casscf.tab
!---;

But the calculation abort and show me this massage 

1PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992

                                  CCSD-F12 implementation by  H.-J. Werner, 2007

                           Density fitting integral evaluation by F. R. Manby, 2003,2007

   Atom=AL basis=cc-pVTZ-JKFIT     lmin=0  lmax=4
   Atom=CL basis=cc-pVTZ-JKFIT     lmin=0  lmax=4
 Cannot find default basis VTZ for atom He
 Type=FIT
 Context=JKFIT

 Please specify a default basis or define basis sets for all atoms!
Please sir I would like to know how I can prepare the input file for this fact.
Cordially.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20160926/c5f7b7e6/attachment-0001.html>