Cholesky

Posted by eduard on December 03, 2009 at 09:07:08:

Dear All,

i am doing a hf calculation of a lanthanide mononuclear complex, that is quite large (about 120 atoms) so I decided to use the Cholesky Decomposition option in Seward, however in the first cycle of scf i get the following error:

CHOSCF_DRV. Non-zero return code.
--- Stop Module: scf at Wed Dec 2 21:33:15 2009 /rc= 101 (Unknown) ---

How can i solve this problem?

Here you have the input.

&SEWARD &END
Title
goyvar
Cholesky
RelInt
AMFI
ANGM
0.00000 0.00000 0.00000
Basis Set
...
...
*-------------------------------------------------------------------------------
&SCF &END
UHF
ZSPIN
3
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&GRID_IT &END
SPARSE
PACK
ALL
End of input

All the best,

Eduard

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Comments:
: Dear All, : i am doing a hf calculation of a lanthanide mononuclear complex, that is quite large (about 120 atoms) so I decided to use the Cholesky Decomposition option in Seward, however in the first cycle of scf i get the following error: : CHOSCF_DRV. Non-zero return code. : --- Stop Module: scf at Wed Dec 2 21:33:15 2009 /rc= 101 (Unknown) --- : : How can i solve this problem? : Here you have the input. : &SEWARD &END : Title : goyvar : Cholesky : RelInt : AMFI : ANGM : 0.00000 0.00000 0.00000 : Basis Set : ... : ... : *------------------------------------------------------------------------------- : &SCF &END : UHF : ZSPIN : 3 : THREsholds : 1.0d-10 1.0d-6 0.5d-7 0.2d-5 : End of input : *------------------------------------------------------------------------------- : &GRID_IT &END : SPARSE : PACK : ALL : End of input : All the best, : Eduard

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