Alex Granovsky
gran@classic.chem.msu.su
The problem with these calculations is that you are using both
the inorb=2 option and zmatrix input.
The inorb=2 option is used to read in converged orbitals
from the preceding MCSCF run. This must be done using all orbitals
in $guess guess=moread
In addition, the input geometry must be exactly the same (including
molecular orientation) as in the mcscf run. It is also recommended
to use wide=.t. option. Taking together, these options allows one
to skip mcscf stage in QDPT.
However, the only way to be sure the geometry is the same is to use coord=unique
This is because other input methods will reorient molecular geometry
but will not transform orbitals . Thus you need to pick up the latest
Cartesian geometry from the mcscf run, and provide it "as is" in the
input file for subsequent QDPT using $contrl coord=unique type of
input.
Otherwise, the results will be just weird.
Hope this helps.
All the best,
Alex
On Thu Nov 1 '12 8:11pm, Valentin Monev wrote
---------------------------------------------
>Hello,
> INPUT CARD> $xmcqdpt
> INPUT CARD> nstate=3 edshft=0.02 thrgen=1d-12
> INPUT CARD> WSTATE(1)=1,-0 AVECOE(1)=1,-0
> INPUT CARD> mxtrfr=400 inorb=2 length=600000
> INPUT CARD> nstop=1000 maxrow=10000
> INPUT CARD> mxbase=10 iselct(1)=4,600000 thrwgt=1d-10
> INPUT CARD> $end
> INPUT CARD> $mcqfit $end
> INPUT CARD> $DATA
> INPUT CARD> C21N2H12O4
> INPUT CARD>C1
> INPUT CARD>CARBON 6.0 -6.310016986 -1.329588892 -0.030615772
> INPUT CARD>CARBON 6.0 -7.480113452 -0.565799804 -0.042602961
>leads to
> ##########################
> ### CAS-CI RESULTS ###
> ##########################
> *** NUMBER OF FILE-READ ***
> NREAD = 44
> *** CAS-CI ENERGIES ***
> ENERGY DIF-ENE DIF-VEC
> 1 -1210.774076983075 -5.3291D-15 4.1088D-07
> 2 -1210.529209079967 -1.4388D-13 2.9183D-07
> 3 -1210.525359216307 1.0658D-14 3.5674D-07
>
>
>while the same geometry input using coord=zmt
> INPUT CARD> $xmcqdpt
> INPUT CARD> nstate=3 edshft=0.02 thrgen=1d-12
> INPUT CARD> WSTATE(1)=1,-0 AVECOE(1)=1,-0
> INPUT CARD> mxtrfr=400 inorb=2 length=600000
> INPUT CARD> nstop=1000 maxrow=10000
> INPUT CARD> mxbase=10 iselct(1)=4,600000 thrwgt=1d-10
> INPUT CARD> $end
> INPUT CARD> $mcqfit $end
> INPUT CARD> $DATA
> INPUT CARD> bop c casrrr_1.out optimized geometry
> INPUT CARD>C1
> INPUT CARD> C
> INPUT CARD> C 1 1.3973701
> INPUT CARD> C 2 1.3976263 1 121.5816972
> leads to
> ##########################
> ### CAS-CI RESULTS ###
> ##########################
> *** NUMBER OF FILE-READ ***
> NREAD = 86
> *** CAS-CI ENERGIES ***
> ENERGY DIF-ENE DIF-VEC
> 1 -1168.289499469655 2.8422D-14 9.3719D-08
> 2 -1168.201261449938 -8.8818D-13 9.0437D-07
> 3 -1168.192623942858 2.1316D-14 4.9101D-07
>Please comment.
>Valentin