[molpro-user] caspt2

[Ricardo Mata]

Dear Jamin,

As I mentioned in my last email, you are asking for 19 closed orbitals
in a 38 electron system. Since closed orbitals do not take part in the
active space, as they must be doubly occupied in all CSFs, you are
"locking" the electrons in a single CSF (which is visible in the
output you sent). Also, this CSF holds all electrons in symmetry 1,
and is higher in energy than the HF solution (in the closed card, if
you have more than one symmetry, you have to give values for all
symmetries unless they are intended to be zero).

Since I do not know which specific problem you are interested in, I
cannot propose a correction to your input. You have to make a decision
on the states you are looking for, and properly define the
configuration space as described in Chapters 20 and 22 of the Molpro
Manual.

Best wishes,
Ricardo



On Tue, Jun 2, 2009 at 3:54 AM, Perry, Jamin W. (MU-Student)
<jwp522 at mizzou.edu> wrote:
> Below I have supplied the input and the outputted error message. If anyone has insight I would be greatly appreciative.
>
> Thanks
>
> Jamin
>
> INPUT***********************************************************************************
>  memory,150,m
>  Gprint,orbitals,civector
>  geomtyp=zmat
>
>  geometry={
>  ang
>  N1,
>  N2  N1,1.42815798,
>  O1  N2,1.27900688,N1  114.95481438,
>  O2  N2,1.30590223  ,N1  121.06765516,O1  180.00000000
>  C   N1,1.27152217  ,N2  116.17383899,O1  180.00000000
>  H1  C,1.07308636  ,N1  124.40659738,N2  0.0000000000
>  H2  C,1.07059413  ,N1  115.84334884,N2  180.00000000
>  }
>
>  basis=vtz
>  hf;
>        !
>  multi;occ,27;closed,19;maxiter,1000
>  rs2c;maxiter,1000
>  opt,zmat,qsd;maxit,75;
>  frequencies;thermo,sym=Cs;print,thermo
>  put,molden,casmn333.molden;
>
> ERROR*****************************************************************************************************
> 1PROGRAM * RS2C (Multireference RS Perturbation Theory)     Authors: H.-J. Werner (1993), P. Celani (1998)
>
>
>  Convergence thresholds:  THRVAR = 1.00D-06  THRDEN = 1.00D-08
>
>  Number of optimized states:  1  Roots:   1
>  Number of reference states:  1  Roots:   1
>
>  Reference symmetry:               1   Singlet
>  Maximum shell in reference space  1
>  Maximum shell inside CICON        4
>
>  WARNING !!! nshlx is   0 but ImaxQTspace is   1
>  nshlx is set to ImaxQTspace
>
>  Maximum number of shells reduced from  4 to  1
>  Maximum number of spin couplings:      1
>
>  Reference space:        1 conf        1 CSFs
>  N elec internal:        0 conf        0 CSFs
>  N-1 el internal:        0 conf        0 CSFs
>  N-2 el internal:        0 conf        0 CSFs
>
>  Number of electrons in valence space:                     28
>  Maximum number of open shell orbitals in reference space:  0
>  Maximum number of open shell orbitals in internal spaces:  0
>
>
>  Number of core orbitals:           5 (   5   0 )
>  Number of closed-shell orbitals:  14 (  14   0 )
>  Number of active  orbitals:        8 (   8   0 )
>  Number of external orbitals:     151 (  93  58 )
>
>  Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)
>
>  Coulomb and exchange operators available. No transformation done.
>
>  Number of p-space configurations:   1
>  Closed shell energy (with core excluded) is       -144.35187488
>  MATCHING ERROR IN ICLIST, ISHELL,IR:            1            1
>  ICONRR    1                  00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
>  00 00 00 00 00 00
>
>
>
>
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