Determination of energy minima and saddl
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Michal Dallos; Hans Lischka; Elizete Ventura Do Monte; Michael Hirsch; Wolfgang
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Article
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2002
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John Wiley and Sons
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English
⚖ 120 KB
The implementation of the reduced gradient following (RGF) method into the COLUMBUS quantum-chemical program system is reported using the newly developed analytic MR-CISD/AQCC gradient feature. By this combination a very useful tool has been developed for general searches of stationary points on gro