Higher Energy Derivatives in Hilbert Space Multi-Reference Coupled Cluster Theory : A Constrained Variational Approach

International Journal of Molecular Sciences ◽

10.3390/i3060710 ◽

2002 ◽

Vol 3 (6) ◽

pp. 710-732 ◽

Author(s):

K. Shamasundar ◽

Sourav Pal

Keyword(s):

Hilbert Space ◽

Variational Approach ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Energy Derivatives

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A constrained variational approach for energy derivatives in Fock-space multireference coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.1652436 ◽

2004 ◽

Vol 120 (14) ◽

pp. 6381-6398 ◽

Author(s):

K. R. Shamasundar ◽

Subashini Asokan ◽

Sourav Pal

Keyword(s):

Variational Approach ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Energy Derivatives

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Constrained variational approach for energy derivatives in Intermediate Hamiltonian Fock-space coupled-cluster theory

Chemical Physics ◽

10.1016/j.chemphys.2011.10.018 ◽

2012 ◽

Vol 401 ◽

pp. 45-49 ◽

Author(s):

Aryya Ghosh ◽

Jitendra Gupta ◽

Sourav Pal ◽

Nayana Vaval

Keyword(s):

Variational Approach ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Energy Derivatives

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Hilbert Space Coupled Cluster Theory

Many-Body Methods for Atoms and Molecules ◽

10.1201/9781315373881-15 ◽

2017 ◽

pp. 205-218

Keyword(s):

Hilbert Space ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

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Application of Hilbert-space coupled-cluster theory to simple (H2)2model systems: Planar models

Physical Review A ◽

10.1103/physreva.47.2738 ◽

1993 ◽

Vol 47 (4) ◽

pp. 2738-2782 ◽

Author(s):

J. Paldus ◽

P. Piecuch ◽

L. Pylypow ◽

B. Jeziorski

Keyword(s):

Hilbert Space ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

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Application of Hilbert-space coupled-cluster theory to simple (H2)2model systems. II. Nonplanar models

Physical Review A ◽

10.1103/physreva.49.3479 ◽

1994 ◽

Vol 49 (5) ◽

pp. 3479-3514 ◽

Author(s):

Piotr Piecuch ◽

Josef Paldus

Keyword(s):

Hilbert Space ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

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Approximate account of connected quadruply excited clusters in multi-reference Hilbert space coupled-cluster theory. Application to planar H4 models

Chemical Physics Letters ◽

10.1016/0009-2614(93)89129-6 ◽

1993 ◽

Vol 210 (1-3) ◽

pp. 243-252 ◽

Author(s):

Piotr Piecuch ◽

Robert Toboła ◽

Josef Paldus

Keyword(s):

Hilbert Space ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Theory Application

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Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.1336565 ◽

2001 ◽

Vol 114 (5) ◽

pp. 1981-1988 ◽

Author(s):

K. R. Shamasundar ◽

Sourav Pal

Keyword(s):

Hilbert Space ◽

Linear Response ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

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Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.4962369 ◽

2016 ◽

Vol 145 (11) ◽

pp. 114101 ◽

Author(s):

Dipayan Datta ◽

Simone Kossmann ◽

Frank Neese

Keyword(s):

Molecular Properties ◽

Coupled Cluster ◽

Natural Orbital ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Energy Derivatives ◽

First Order ◽

Analytic Energy Derivatives ◽

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Erratum: “Development of an efficient linear response approach to the Hilbert space multireference coupled-cluster theory” [J. Chem. Phys. 114, 1981 (2001)]

The Journal of Chemical Physics ◽

10.1063/1.1383588 ◽

2001 ◽

Vol 115 (4) ◽

pp. 1979-1979 ◽

Author(s):

K. R. Shamasundar ◽

Sourav Pal

Keyword(s):

Hilbert Space ◽

Linear Response ◽

Chem Phys ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

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Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approach

Quantum Systems in Chemistry and Physics. Trends in Methods and Applications - Topics in Molecular Organization and Engineering ◽

10.1007/978-94-011-4894-8_16 ◽

1997 ◽

pp. 283-308 ◽

Author(s):

Jozef Mášik ◽

Ivan Hubač

Keyword(s):

Hilbert Space ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

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