[molpro-user] CCSD(T) calculation
cheikhtidiane.bop at ucad.edu.sn
Mon Jun 6 13:24:47 CEST 2016
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.
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:
Having only two closed shell orbitals seems suspicious to me.
> 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
> 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.
>> 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
>> tet= [0.1,15,30,45,60,75,90,105,120,135,150,165,181]
>> do j=1,#tet
>> do i=1,#R
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