Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Solntsev Pasha
solntsev@univ.kiev.ua

I am trying to read basis sets via #libdir preprocessing option. I read lesson #3 from "Tutorial" page an played by myself. However, problem still there.

I added #libdir ./basis to my input file. Once you posted that the path is relative to the scratch directory. I assume, it is after -t key from command line. I created directory "basis" and copied all my files to it. But no luck. In just case i created the same folder in FF8 home directory and even my working directory but now luck. Basis set even for first atom hasn't been read. The format of the basis set file should be correct. It looks exactly as i saw in examples. Could you please check this feature in the latest beta version. Could you clarify once again, the path in #libdir is relative to what: FF home directory, scratch directory (-t) or working directory (directory with an input file).

One more thing. Is it possible to add string into output file to show what directories are used and for what. For example:

SCRATCH dir1, dir2, .... etc
BASIS SET dir1, dir2 etc
EXTENSIONS dir1
PREPROCESSING DIRS dir1, dir2, ... etc

It would very helpful to catch mistakes with syntax.

Pavel.