Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: the S(0) surface of H(2)CO and the T(1) and T(2) surfaces of acetylene |
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| Authors: | Dallos Michal Lischka Hans Ventura Do Monte Elizete Hirsch Michael Quapp Wolfgang |
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| Affiliation: | Institute for Theoretical Chemistry and Structural Biology, University of Vienna, W?hringerstrasse 17, A-1090 Vienna, Austria. |
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| Abstract: | 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 ground- and excited-state energy surfaces. This procedure is applied to the S(0) surface of H(2)CO and the T(1) and T(2) surfaces of acetylene. For H(2)CO we investigated three minima (formaldehyde, s-trans, and s-cis hydroxycarbene) and five saddle points. For the T(1) and T(2) states of acetylene the cis- and trans-minima and the planar and nonplanar saddle points were computed. |
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| Keywords: | saddle point search reduced gradient following analytic gradients for excited states H2CO acetylene |
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