TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: tmartin on September 23, 2014, 01:11:09 PM

Title: start mos without define
Post by: tmartin on September 23, 2014, 01:11:09 PM

I have a bunch of jobs, where the DFT single point calculations don't converge. These jobs are part of a PES and the starting mos originate from the global minimum, but seem to be a poor guess for geometries too different. After redoing all the define input, the calculations converge. Now I search for a method to batch all this.

Since piping input into define is a pain in the ass (sometimes it produces segmentation faults without throwing an error), is it possible to generate start mos without using define?

Title: Re: start mos without define
Post by: Arnim on September 23, 2014, 02:08:00 PM

Hi,

you can run 'hcore' to start from a Hamilton core guess. It might take longer to converge, though.

Cheers,

Arnim