[molpro-user] CCSD(T) calculation

[CheikhTidiane BOP]

I tested the occupation and closed cards but it does not solve the problem. The job the stops with this "  NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD. NELEC=  21  NCORE=  0  NCLOS= 11  NOCC= 11  MS2= 1 "

It seems the the dummy command is not reconnized because the same problem occurs in the AlO-He calculation when i  use bounds functions.

xHe=R(i)*cos(tet(j))
yHe=R(i)*sin(tet(j))
xS=xHe/2.0
yS=yHe/2.0
 geometry={Z;
          Al,0,-rcmAl,0.0,0.0;
          O,0,rcmO,0.0,0.0;
          He,0,xHe,yHe,0.0;
          S,0,xS,yS,0.0;
          }
basis;
  spd,Al,avdz;c;
  spd,O,avdz;c;
  sp,He,avdz;c;
  s,S,0.94,0.34,0.12;
  p,S,0.94,0.34,0.12;
  d,S,0.64,0.23;
   f,S,0.64,0.23;
  g,S,0.35;

endbasis;

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

dummy,S
{hf;wf,23,1,1;orbital,2100.2;}
escftot(k)=energy
________________________________________
De : Grant Hill <grant.hill at sheffield.ac.uk>
Envoyé : lundi 6 juin 2016 10:37:02
À : CheikhTidiane BOP
Cc : Molpro-user Molpro-user
Objet : Re: [molpro-user] CCSD(T) calculation

I would suggest double checking the occ and closed cards you have specified for the coupled cluster calculation:

>> dummy,He
>> {hf;wf,21,1,1;orbital,2101.2;}
>> escfmol(k)=energy
>>
>> {CCSD(T);occ,9,2;closed,2,0;}
>> eccsdtmol(k)=energy

Having only two closed shell orbitals seems suspicious to me.

HTH,
Grant


> On 6 Jun 2016, at 11:02, CheikhTidiane BOP <cheikhtidiane.bop at ucad.edu.sn> wrote:
>
> Hello dear Hill,
> I tried you suggestion and the calculation walked just for the first step (ie, RCCSD(T) is done for the AlO-He system and blocks for the AlO molecue). It occurs the fellowing message.
> 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.
>
> Thank you for you help
> ________________________________________
> De : Grant Hill <grant.hill at sheffield.ac.uk>
> Envoyé : lundi 6 juin 2016 09:50:04
> À : CheikhTidiane BOP
> Cc : Molpro-user Molpro-user
> Objet : Re: [molpro-user] CCSD(T) calculation
>
> Hello,
>
> It appears that you have an open shell system, so replacing ccsd(t) with uccsd(t) may be what you need.
>
> Depending on what you are trying to achieve, it may also be worth considering using a correlation consistent basis set with "tight-d” functions for Al. This can be accessed as avdz+d in Molpro.
>
> HTH,
> Grant
>
>
>> On 5 Jun 2016, at 16:50, CheikhTidiane BOP <cheikhtidiane.bop at ucad.edu.sn> wrote:
>>
>> 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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>