Here we introduce several hooks that improove calculation speed. 1) Using GUESS=MOREAD and other «continuators» to fast continue broken calculation. 2) Using delocalized coordinates and Z-matrix to improove geometry optimization convergency. 3) Preoptimization with pure basis set and theory level.
Using Firefly/GAMESS-US efficiently
Published in Апрель 30th, 2015
Posted by comcon1 in Без рубрики
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Последние записи
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