Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene

Michal Dallos; Hans Lischka; Elizete Ventura Do Monte; Michael Hirsch; Wolfgang Quapp

doi:10.1002/jcc.10054

Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S₀ surface of H₂CO and the T₁ and T₂ surfaces of acetylene

Michal Dallos, Hans Lischka, Elizete Ventura Do Monte, Michael Hirsch, Wolfgang Quapp

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

38 Scopus citations

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 S₀ surface of H₂CO and the T₁ and T₂ surfaces of acetylene. For H₂CO we investigated three minima (formaldehyde, s-trans, and s-cis hydroxycarbene) and five saddle points. For the T₁ and T₂ states of acetylene the cis- and trans-minima and the planar and nonplanar saddle points were computed.

Original language	English
Pages (from-to)	576-583
Number of pages	8
Journal	Journal of Computational Chemistry
Volume	23
Issue number	5
DOIs	https://doi.org/10.1002/jcc.10054
State	Published - Apr 15 2002

Keywords

Acetylene
Analytic gradients for excited states
HCO
Reduced gradient following
Saddle point search

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10.1002/jcc.10054

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Dallos, M., Lischka, H., Do Monte, E. V., Hirsch, M., & Quapp, W. (2002). Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S₀ surface of H₂CO and the T₁ and T₂ surfaces of acetylene. Journal of Computational Chemistry, 23(5), 576-583. https://doi.org/10.1002/jcc.10054

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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 S0 surface of H2CO and the T1 and T2 surfaces of acetylene. For H2CO we investigated three minima (formaldehyde, s-trans, and s-cis hydroxycarbene) and five saddle points. For the T1 and T2 states of acetylene the cis- and trans-minima and the planar and nonplanar saddle points were computed.",

keywords = "Acetylene, Analytic gradients for excited states, HCO, Reduced gradient following, Saddle point search",

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Dallos, M, Lischka, H, Do Monte, EV, Hirsch, M & Quapp, W 2002, 'Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S₀ surface of H₂CO and the T₁ and T₂ surfaces of acetylene', Journal of Computational Chemistry, vol. 23, no. 5, pp. 576-583. https://doi.org/10.1002/jcc.10054

Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following : The S₀ surface of H₂CO and the T₁ and T₂ surfaces of acetylene. / Dallos, Michal; Lischka, Hans; Do Monte, Elizete Ventura et al.

In: Journal of Computational Chemistry, Vol. 23, No. 5, 15.04.2002, p. 576-583.

Research output: Contribution to journal › Article › peer-review

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