Posted by Jessy Dunlapp on January 29, 2010 at 17:16:18:
On trying an MRSDCI calculation on a medium sized molecule with a triple zeta basis set, a notice that the program only supports 255 virtual orbitals comes up. Is is possible to increase the number of orbitals the program can handle?
Here's the full message:
"Sorry -- The MRCI code uses internal integer codes
where the index of virtual orbitals is kept in
8-bit fields. This cannot easily be increased
and limits the number of virtual orbitals to
255. Your input asks for more virtuals than this.
The program cannot run."