Dear Users and Developers
I have encountered a strange problem while trying to optimize geometry of a 27-atom organic molecule at the CC2/aug-cc-pVTZ level of theory. The symetry group is Cs.
Optimization crashes during the first step, whe after the initial dscf calculations the ricc2 module is envoked. The calculations are initialise and fail at this poit (the excerpt from job.last follows):
total memory allocated for calculation of (Q|P)**(-1/2) : 33 MiB
calculation of (P|Q) ...
time in lpzwei cpu: 0.17 sec wall: 0.17 sec ratio: 1.0
calculation of the Cholesky decomposition of (P|Q)**(-1) ...
time in invmetri cpu: 23.74 sec wall: 1.12 sec ratio: 21.3
threshold for RMS(d[D]) in SCF was : 0.10E-06
integral neglect threshold : 0.28E-11
derivative integral neglect threshold : 0.10E-07
setting up bound for integral derivative estimation
increment for numerical differentiation : 0.00050000
=========================================================================
Energy of reference wave function is -1009.4912800250000
Maximum orbital residual is 0.4573730786200E-04
Number of symmetry-nonredundant auxiliary basis functions: 2303
Block lengths for integral files:
frozen occupied (BOI): 1 MiB
active occupied (BJI): 1 MiB
active virtual (BAI): 17 MiB
frozen virtual (BGI): 0 MiB
general (BTI): 18 MiB
=========================================================================
error in gradient step
I receive no further comment or error message.
I am using redundant internal coordinates and maximum of 3500 MB of core memory. The calculations run without correlating the core electrons.
I am guessing that there must be some default limit exceeded, because the same computations uwith smaller basis sets (aug-cc-pVDZ, cc-pVTZ) run smoothly. Please, point me to the possible reason for the crash of my calculations.
My best regards
Marcin Andrzejak