Posted by Rosie Coates on February 26, 2009 at 12:30:27:
In Reply to: Re: EXPBAS posted by Valera Veryazov on February 24, 2009 at 15:56:46:
: unfortunately, there is a minor bug in molcas 7.2 related to exbas - symmetry information is placed into RunFile only by seward, but not by gateway module. So, you have to run seward (it is enough to use OneOnly keyword) to generate RunFile.
: The bug is fixed, and the update will be included into molcas 7.4
Expbas is now running however I now get another error in the error file:
--- Start Module: expbas at Thu Feb 26 09:57:17 2009
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Command exited with non-zero status 174
real 1.23
user 0.38
sys 0.35
--- Stop Module: expbas at Thu Feb 26 09:57:18 2009 /rc=174 (Unknown) ---
The output gets as far as:
Start of program expbas.
Header on input orbitals file:
* RASSCF average (pseudo-natural) orbitals
Information from input runfile
Number of symmetries 2
Number of basis functions 203 168
Information from expanded basis set runfile
Number of symmetries 2
Number of basis functions 298 261