Dear Molpro-user group,
I've been trying to do an excited state CI calculation on Xe_2_I ; I've
been using a state averaged MCSCF calculation as the reference.
I've had no success, and I keep getting one of two errors, depending on
how many states I try to converge to/avereage.
Below is a discription of what I know; If anything's unclear, please
feel free to email me at yannpaul at chem.bu.edu.
I could use some help with why these errors are occuring.
Thanks,
Yann Tambouret
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
"...
WARNING: ORBITALS 24.1 10.1 NOT ORTHONORMAL: -.1837D+00
WARNING: ORBITALS 24.1 13.1 NOT ORTHONORMAL: -.1768D+00
WARNING: ORBITALS 24.1 17.1 NOT ORTHONORMAL: -.5928D-01
WARNING: ORBITALS 24.1 19.1 NOT ORTHONORMAL: .6451D-06
ERROR: INTERNAL ORBITALS NOT ORTHONORMAL."
This error was printed during a CI run.
and
"...
*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#
ERROR DETECTED
**************
SCHMIDT ORTHOGONALISATION SINGULAR
*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#
"
This error was printed during a MULTI run.
This is the input file that produced the first error.
The second error was produced when some of the commented-out cards were
included.
The memory alocated is so large because, becuase on some runs the jobs
were killed (by our batch system) for running out of memory (used over 7
Gigs!)
"
***, Ploting Excited state PEC for Xe2I
memory,1000,M
gprint,variable,micro
geometry={
nosym;
Angstrom;
Xe,0,bond/2,0;
Xe,0,-bond/2,0;
I,0,0,dist;
}
basis=lanl2dz;
!Initial configuration:
bond=3.24
dist=2.6
do i=1,17
r(i)=dist
hf
wf,23,1,1;
start,2100.2
orbital,2100.2
maxit,300
multi;
!occ,12;
!closed,3;
wf,23,1,1!;state,9
!start,2100.2
!orbital,2140.2
!maxiter,300
!noextra
multi;
!occ,12;
!closed,3;
wf,23,1,1!;state,9
!start,2100.2
!orbital,2140.2
!maxiter,300
ci
!occ,12;
!closed,3;
!wf,23,1,1;state,9
!start,2140.2
!maxiter,300
e1(i)=energy(1)*toev
e2(i)=energy(2)*toev
e3(i)=energy(3)*toev
e4(i)=energy(4)*toev
e5(i)=energy(5)*toev
e6(i)=energy(6)*toev
e7(i)=energy(7)*toev
e8(i)=energy(8)*toev
e9(i)=energy(9)*toev
dist=dist+.2 Ang
table,r,e1,e2,e3,e4,e5,e6,e7,e8,e9
save,xe2I.lanl2dz.tab,new
enddo
"
Output of the run where the memory was an issue:
Resource usage summary:
CPU time : 29.57 sec.
Max Memory : 7626 MB
Max Swap : 7639 MB
Max Processes : 4
The output (if any) follows:
Received signal 11 Segmentation violation
XL Fortran (initialization): Out of memory.
Received signal 6 IO trap
XL Fortran (initialization): Out of memory.