Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
How to make restart at calculations TDDFT?
Alexandr
planfactor@mail.ru
Hi,
I count TDDFT exitation energies rather big molecules of organic substances (50-70 atoms). There are problems at stage Davidson iterations. Sometimes I mark calculation lag. Sometimes calculation interrupts for technical reasons. Iterations are considered long. My question:
How to execute restart at this stage when some blocks-iterations, but not all are already counted.
(At a stage direct SCF calculation problems with restart are not present).
I ask the help.
Alexander.
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Thu Feb 25 '10 7:45pm
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 1869 times