Posted by claire loison on March 11, 2009 at 21:43:58:

Dear molcas users,

I am doing a SCF calculation following a seward calculation using cholesky decomposition.

i am using molcas7.2. In fact i am using the same input file on a bi-processeurs quad-core SUN x4150 as on did an other platform (IBM cluster of Power6) on which it worked...

The scf has no option, it is just a

&SCF & END input

I get an error having something to do with the cholesky decomposition.

Here is the end of the output..

Any idea ?

Thank you in advance for any suggestions,

Claire Loison

---------------- end of the output --------

SCF Algorithm: LK Cholesky SCF

The actual AO density is used

Number of density matrices in core 4

Maximum number of NDDO SCF iterations 200

Maximum number of HF SCF iterations 200

Threshold for SCF energy change 0.10E-03

Threshold for density matrix 0.10E-03

Threshold for Fock matrix 0.15E-03

Threshold for linear dependence 0.10E-04

Threshold at which DIIS is turned on 0.15E+00

Threshold at which QNR/C2DIIS is turned on 0.15E+00

Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04

DIIS extrapolation of the SCF procedure

All orbitals punched on: SCFORB

Detected guessorb starting orbitals

SCF iterations: Energy and convergence statistics

Iter Tot. SCF One-electron Two-electron Energy Max Dij or Max Fij DNorm TNorm AccCon Time

Energy Energy Energy Change Delta Norm in Sec.

1 -614.61979342 -2662.21105858 1129.62878853 0.00E+00 0.14E+00* 0.27E+01* 0.45E+02 0.77E+03 NoneDa 544.

CHOSCF_DRV. Non-zero return code.

--- Stop Module: scf at Wed Mar 11 21:01:16 2009 /rc= 101 (Unknown) ---

Non-zero return code - check program input/output

- Re: SCF error with CHOSCF_DRV non zero return code (molcas7.2)
**Francesco Aquilante***17:00:17 3/13/09*(0) - Re: SCF error with CHOSCF_DRV non zero return code (molcas7.2)
**Francesco Aquilante***16:55:43 3/13/09*(0)