EXPORT command

John Kerkines jkerkin at cc.uoa.gr
Tue Sep 4 11:54:02 BST 2001


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




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