EXPORT command (Additions)

[John Kerkines]

I also forgot to add something else: When the problem I mentioned
happens, it comes from running the job for the first time. If I re-run the
job with an existing wfc file, then I can export both 2130.2 and 2140.2
correctly.

The patches installed in our version of Molpro 2000.1 are:

 OSF1-V4.0/uranus.chem.uoa.gr(alpha)    64 bit Version
DATE:   4-Sep-01         TIME: 13:42:34

**********************************************************************************************************************************

 Installed patches: alphaconf2 alphalinux1 basisinput bccd casvb1
cc_libmol
                    citation citrdm configure cray cray2 crayf902
                    craysv1 decfci dft_opt doc2 doc3 doc4
                    dtraffix expec2 fciopt fix631g3 fujitsu fujitsunew2
                    fujitsuvec getmachine1 hfopen ibm_license intface
libmolc2
                    licence_dec3 licenser-dec2 linuxeom1 masses4 mckinley
mrci_natorb
                    mudet mxs nrstrc nufcpu openmp optconical
                    parse3 procedures2 sgiconf1 srcmakepath1 sun1 table
                    tripudec

 Modules:           doc


On Tue, 4 Sep 2001, John Kerkines wrote:

> Dear listmembers,
> 
> I have some problem trying to use the EXPORT command. When exporting the
> record 2130.2, I have no problem, but when it is the record 2140.2 (with
> the CASSCF information), there is some problem whem reading from the wfc
> file (that's what the error message says). 
> 
> All I want is to read each basis function's coefficient for each molecular
> orbital. I have tried to dump this information using the PUT command as a
> MOLDEN file, but I need to print more significant digits for each
> coefficient.
> 
> Here is my input, can you please tell me what is wrong?
> 
> 
> ***H2O
> !
> memory,5,M
> !
> file,1,h2o.int
> file,2,h2o.wfc
> !
> inttyp=ints
> geomtyp=zmat
> !
> geometry={          ! Z-matrix geometry input
> noorient,nosym
> O
> H 1 r
> H 1 r 2 theta
> endz}
> !
> basis={
> spd,O,vdz;c;        ! Contracted cc-pVDZ for Oxygen
> sp,H,vdz;c;         ! Contracted cc-pVDZ for Hydrogen
> }
> !
> cartesian;
> !
> r=1 ang             ! bond legth
> theta=104           ! bond angle
> !
> hf                  ! do scf calculation
> orbital,2130.2;     ! save scf orbitals in record 2130, file 2
> !
> multi               ! do full valence casscf
> start,2130.2;       ! read guess orbitals from record 2130, file 2
> occ,7;              ! specify occupied space
> core,1;             ! specify frozen core orbitals
> closed,2;           ! specify closed-shell (inactive) orbitals
> wf,10,1;            ! define wavefunction symmetry
> canorb,2140.2,,,print=5;      ! save final casscf orbitals to record 2140,
> file 2
> export,2130.2,scf_orb;
> export,2140.2,cas_orb;
> !
> ---
> 
> 
> Best Regards,
> John Kerkines
> 
>