Re: SCF error with CHOSCF_DRV non zero return code (molcas7.2)

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: : 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