[molpro-user] CCSD(T) calculation

[CheikhTidiane BOP]

Hi dear Kirk,

Your input walked at well. Thank you for you help, my sincere gratitudes.

________________________________
De : Kirk Peterson <kipeters at wsu.edu>
Envoyé : lundi 6 juin 2016 15:59:29
À : molpro-user molpro-user
Cc : CheikhTidiane BOP
Objet : Re: CCSD(T) calculation

Hi,

your input had a number of problems (a Z rather than X for the dummy atom, your closed directive in the ccsd(t) after the dummy, He and a start instead of orbit directive in the last ccsd(t)).  Please see the input below which now works for me.

best,

-Kirk


***,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={X;
          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

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

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

{uCCSD(T);occ,9,2;closed,8,2;}
eccsdtmol(k)=energy

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

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

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


On Jun 6, 2016, at 3:01 AM, CheikhTidiane BOP <cheikhtidiane.bop at ucad.edu.sn<mailto:cheikhtidiane.bop at ucad.edu.sn>> wrote:


Hello dear Kirk,

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 : Peterson, Kirk <kipeters at wsu.edu<mailto:kipeters at wsu.edu>>
Envoyé : dimanche 5 juin 2016 17:46:30
À : CheikhTidiane BOP
Objet : Re: TR: CCSD(T) calculation

 ccsd(t) calls the closed shell code. You have to use either rccsd(t) or uccsd(t) for open shell systems.

Regards,

Kirk

Sent from my iPhone

On Jun 5, 2016, at 9:02 AM, CheikhTidiane BOP <cheikhtidiane.bop at ucad.edu.sn<mailto:cheikhtidiane.bop at ucad.edu.sn>> wrote:




________________________________
De : CheikhTidiane BOP
Envoyé : dimanche 5 juin 2016 15:53
À : Molpro-user Molpro-user
Objet : CCSD(T) calculation



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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