Problem with Gaussian job
Hi Netters: I have the following problem and will appreciate your input!
I am performing a rather large CI calculation with the option density=curr.I
notice that the CI run appears to be converged, with a .rwf file about 1Gbyte in
size. Then it looks like the 2-electron density matrix is being calculated,
the .rwf file soars to 2Gbytes in size and the job crashes due to lack of
disk space. Why is the 2-electron density matrix being calculated and is there
anyway to avoid the creation of this large file? The end of the output file
is appended:
Thanks.
----------
ITERATION NR. 16
**********************
DD1Dir will call FoFDir 8 times, MxPair= 80
NAB= 300 NAA= 0 NBB= 0.
Singles A-vector converged to 1.77D-08
The Euclidean norm of the A-vectors is .6768732D-06
RLE energy= -.7277190981
DE(CI)= -.72771910D+00 E(CI)= -.19304241802D+04
NORM(A)= .11005301D+01
SIZE-CONSISTENCY CORRECTION:
S.C.C.= -.18211846D+00 E(CI,SIZE)= -.19306062986D+04
***************************************************************
Selected functions:
Compute CISD 2PDM.
IO1PDM= 0 IOW= 0 IO2PDM= 0.
NGot= 2000000.
Frozen-core window: NFC= 11 NFV= 0.
File extend in NtrExt1 failed.
File extend in NtrExt1 failed: Invalid argument
bsh: 15869 Abort: A memory image file is created as "core".