# [molpro-user] CCSD(T) calculation

Sun Jun 5 17:50:14 CEST 2016

```Dear molpro users,

I'm running a ccsd(t) calculation for a potential energy surface but it shows the fellowing error which i can't correct

" NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD. NELEC=  23  NCORE=  6  NCLOS=  6  NOCC= 12  MS2= 1 "

I do need help, thank you for correcting the input.

***,potentiel d'interaction AlO avec He
memory,180.0,m;
GPRINT,orbitals,civector,basis
rAlO=3.057387897
mAl=26.981538
mO=15.99940

rcmAl=mO*rAlO/(mAl+mO)
rcmO=rAlO-rcmAl

pot(1)=0.
k=0
tet= [0.1,15,30,45,60,75,90,105,120,135,150,165,181]
do j=1,#tet
R=[4,4.25,4.5,4.75,5,5.25,5.5,5.75,6,6.25,6.5,6.75,7,7.25,7.5,7.75,8.0,8.25,8.5,8.75,9.0,9.25,9.5,9.75,10.0,11,12,13,14,16,18,20]
do i=1,#R
k=k+1

xHe=R(i)*cos(tet(j))
yHe=R(i)*sin(tet(j))

geometry={Z;
Al,0,-rcmAl,0.0,0.0;
O,0,rcmO,0.0,0.0;
He,0,xHe,yHe,0.0;
}
basis;
spd,Al,avdz;c;
spd,O,avdz;c;
sp,He,avdz;c;
endbasis;

teta(k)=tet(j)
RR(k)=R(i)

{hf;wf,23,1,1;orbital,2100.2;}
escftot(k)=energy

{ccsd(t);}
eccsdtot(k)=energy

dummy,He
{hf;wf,21,1,1;orbital,2101.2;}
escfmol(k)=energy

{CCSD(T);occ,9,2;closed,2,0;}
eccsdtmol(k)=energy

dummy,Al,O
{hf;wf,2,1,0;orbital,2102.2;}
escfhe(k)=energy

{CCSD(T);start,2102.2}
eccsdtat(k)=energy

pot(k)=(eccsdtot(k)-eccsdtmol(k)-eccsdtat(k))*tocm
table,teta,RR,eccsdtot,eccsdtmol,eccsdtat,pot
enddo;
enddo;
---;
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```