CCL:G: Cubegen Segfault
- From: "Colin Kinz-Thompson"
<ckinztho^^^mail.rochester.edu>
- Subject: CCL:G: Cubegen Segfault
- Date: Fri, 13 Jun 2008 15:27:21 -0400
Sent to CCL by: "Colin Kinz-Thompson" [ckinztho:mail.rochester.edu]
Hi,
I'm using cubegen from Gaussian 2003 from a linux terminal to try and create a
cube of the electron density of a molecule which is very large (~300 atoms).
Originally, I performed a DFT calculation of the density using B3LYP as a
hamiltonian and cc-pVDZ as a basis. This successfully generated a checkpoint
file, which I succesfully formated using formchk but when I try and run cubegen
I keep getting a segmentation fault. Specifically:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Stack trace terminated abnormally.
I've tried using 0 as the memory flag, and also setting it to the max my system
can take (~450mw) as well as other lower values, but al give me a segfault. I
know the calculations that I'm doing are very large, but G03 was able to handle
the molecule in the first place. Does anyone have any ideas as to how I can get
a cube file or even better, the electron density? Is there anyway that I can
extrapolate the information from the .fchk file?
Thank You,
Colin Kinz-Thompson
University of Rochester