It just appeared on the Organic Letters a paper on a (finite) nanotube calculation. The biggest molecule has slightly more than 1000 atoms.
Just for kicks, to see ri and marij working, I thought of doing the same calculation. I couldn't go from the first part of the define process.
After adding the coordinate file define tells this:
"MODTRACE: no modules on stack
too many atoms
define ended abnormally
define ended abnormally
program stopped."
and I get back to the command line. So clearly, define has some issues with the big molecules.
So I have a few questions:
1) What is the biggest size of a molecule for define? (There is no information on the manual, on the tutorial, online, anywhere... at least easily findable. The limit is not 1000 atoms because with 902 the define died the same way).
2) What is the alternative way to use a molecule this size? (Tmole isn't obviously the solution because it goes through the define process. Yes, I tried...)
3) Isn't this a limitation on Turbomole? We are given a myriad of possibilities for computing big stuff (RI, MA-RI, just to stay in the QM) and then, the input system doesn't allow us to "think large"...
Please don't see my last question as an attack. See it, at best, as a request for enhancement...
Best regards,
Daniel