[molpro-user] CCSD(T) calculation on Cs+ ion

[bhaskar sharma]

Dear Molpro user

I am new to Molpro. I am trying to do a CCSD(T) computation on Cs+ ion. I
am getting this error

"GLOBAL ERROR fehler on processor 2 GLOBAL ERROR fehler on processor 0
1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M.
Deegan, P.J. Knowles, 1992, U. Schumann, 2001 The number of valence
orbitals is .le. 0. One possible cause of this is that there are no
orbitals available, ie you might have forgotten to do a Hartree-Fock
calculation. Another possiblity is that the number of electrons is .le.
half the number of uncorrelated core orbitals."

I followed the molpro-user mail. There Grant has has suugested to remove
the frozen core approximation. I tried to do this by adding the *occ* and
*closed* keywords. Now I am getting a different error and it is as follows

" UNREASONABLE NORM. CALCULATION STOPPED

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE
DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1    236.84841342   -80.51358469   -96.09310400   -79.14109175
1.69446668  0.11D+01  0.78D+03  0  0     0.00

 UNREASONABLE NORM. CALCULATION STOPPED
   2  51749.10971144 -1499.84390087 -1515.42342019 -1419.33031619
-15.69711558  0.84D+00  0.48D+05  0  0     0.00

 UNREASONABLE NORM. CALCULATION STOPPED
   3 ************************************************************
4167.26380732  0.24D+02  0.35D+10  0  0     0.00

 UNREASONABLE NORM. CALCULATION STOPPED
   4
***************************************************************************
0.26D+09  0.17D+20  0  0     0.01

 UNREASONABLE NORM. CALCULATION STOPPED
   5
***************************************************************************
0.26D+26  0.52D+39  0  0     0.01

 UNREASONABLE NORM. CALCULATION STOPPED
   6
***************************************************************************
0.93D+71  0.38D+96  0  0     0.01

 UNREASONABLE NORM. CALCULATION STOPPED
   7
NaN************************************************************  0.10+209
0.68+278  0  0     0.01
   8             NaN            NaN            NaN
NaN            NaN  Infinity       NaN  1  1     0.01
   9             NaN            NaN            NaN
NaN            NaN       NaN       NaN  2  2     0.01
  10             NaN            NaN            NaN
NaN            NaN       NaN       NaN  3  3     0.01
  11             NaN            NaN            NaN
NaN            NaN       NaN       NaN  4  4     0.01
  12             NaN            NaN            NaN
NaN            NaN       NaN       NaN  5  5     0.01
 ? Error
 ? Fatal programming error: next=0
 ? The problem occurs in ccdiis"

My Input file is as follows

"***,Cs
geometry={angstrom
1,Cs1,,      0.000000000,      0.000000000,      0.483004000
}
basis={
ECP, cs, 46, 3;
1; ! f POTENTIAL
2,3.1232690,-28.8843090;
3; ! s-f POTENTIAL
2,4.0797500,84.5477300;
2,2.4174060,16.6541730;
2,3.1232690,28.8843090;
3; ! p-f POTENTIAL
2,5.5140800,157.0490590;
2,2.1603160,26.4233070;
2,3.1232690,28.8843090;
3; ! d-f POTENTIAL
2,1.8074100,13.1727530;
2,.8581820,3.3428330;
2,3.1232690,28.8843090;
! CS def2-TZVP
s CS,
5.8778113443,4.3631538286,1.8048475155,.37485237136,.16384858778,.27230462048E-01,.11991533212E-01
c,1.3, .12859994983,-.34632569725,.69930637051
c,4.4, 1.0000000000
c,5.5, 1.0000000000
c,6.6, 1.0000000000
c,7.7, 1.0000000000
p CS,
4.2751856154,1.9656663360,.47689195212,.21529749588,.91450850296E-01,.17592078473E-01
c,1.4, .45723074174E-01,-.25019961976,.55660850066,.58218553406
c,5.5, 1.0000000000
c,6.6, 1.0000000000
d CS, 0.27941471548,0.62419809739E-01,0.15987870156E-01
c,1.1, 0.15040680034
c,2.2, 0.36150912942
c,3.3, 1.0000000000
}

{hf;occ,4;closed,4;wf,8,1,0}
CCSD(T)"



Can anyone tell me how to remove the frozen core approximation?

Thanks in advance

with regards

Bhaskar Sharma
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