Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

Manuel Sparta; Ida-Marie Høyvik; Daniele Toffoli; Ove Christiansen

doi:10.1021/jp9035315

Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp9035315 ◽

2009 ◽

Vol 113 (30) ◽

pp. 8712-8723 ◽

Cited By ~ 22

Author(s):

Manuel Sparta ◽

Ida-Marie Høyvik ◽

Daniele Toffoli ◽

Ove Christiansen

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Vibrational Structure ◽

Energy Surfaces ◽

Structure Calculations ◽

Vibrational Structure Calculations

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Single- and multireference electronic structure calculations for constructing potential energy surfaces

International Reviews in Physical Chemistry ◽

10.1080/0144235x.2016.1195102 ◽

2016 ◽

Vol 35 (3) ◽

pp. 441-478 ◽

Cited By ~ 34

Author(s):

Richard Dawes ◽

Steve A. Ndengué

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Energy Surfaces ◽

Structure Calculations

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Semiclassical calculation of the vibrational structure of theB̃ 1BuRydberg state oftrans‐di‐imide fromabinitioconfiguration interaction potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.456924 ◽

1989 ◽

Vol 91 (5) ◽

pp. 3027-3035 ◽

Cited By ~ 2

Author(s):

Gerrit C. Groenenboom ◽

Joop H. van Lenthe ◽

Henk M. Buck

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Potential Energy Surfaces ◽

Vibrational Structure ◽

Interaction Potential Energy ◽

Energy Surfaces

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Mapping the potential energy surfaces for ring-closing metathesis reactions of prototypical dienes by electronic structure calculations

Dalton Transactions ◽

10.1039/c0dt01314e ◽

2011 ◽

Vol 40 (5) ◽

pp. 1061-1072 ◽

Cited By ~ 28

Author(s):

Ian H. Hillier ◽

Shanthi Pandian ◽

Jonathan M. Percy ◽

Mark A. Vincent

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Ring Closing Metathesis ◽

Metathesis Reactions ◽

Energy Surfaces ◽

Structure Calculations

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The vibrational structure of the X̃A11−ÃB11 and ÃB11−B̃A11 band systems of GeH2∕GeD2 based on global potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.2431653 ◽

2007 ◽

Vol 126 (4) ◽

pp. 044313 ◽

Cited By ~ 5

Author(s):

Ikuo Tokue ◽

Shingo Ebina ◽

Megumi Kanai ◽

Shinkoh Nanbu

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Vibrational Structure ◽

Energy Surfaces

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A Self-Starting Method for Obtaining Analytic Potential-Energy Surfaces from ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp8085232 ◽

2009 ◽

Vol 113 (5) ◽

pp. 869-877 ◽

Cited By ~ 10

Author(s):

P. M. Agrawal ◽

M. Malshe ◽

R. Narulkar ◽

L. M. Raff ◽

M. Hagan ◽

...

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Energy Surfaces ◽

Structure Calculations ◽

Analytic Potential ◽

Ab Initio Electronic Structure

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Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2

Chemical Physics Letters ◽

10.1016/j.cplett.2018.01.053 ◽

2018 ◽

Vol 695 ◽

pp. 87-93 ◽

Cited By ~ 10

Author(s):

Marzio Rosi ◽

Luca Mancini ◽

Dimitrios Skouteris ◽

Cecilia Ceccarelli ◽

Noelia Faginas Lago ◽

...

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Interstellar Medium ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Energy Surfaces ◽

Structure Calculations

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New Alternatives for Accurate Electronic Structure Calculations of Potential Energy Surfaces Involving Bond Breaking

ACS Symposium Series - Electron Correlation Methodology ◽

10.1021/bk-2007-0958.ch004 ◽

2007 ◽

pp. 37-73 ◽

Cited By ~ 6

Author(s):

Piotr Piecuch ◽

Ian S. O. Pimienta ◽

Peng-Dong Fan ◽

Karol Kowalski

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Electronic Structure Calculations ◽

Bond Breaking ◽

Energy Surfaces ◽

Structure Calculations

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Numerical techniques for the evaluation of non-adiabatic interactions and the generation of quasi-diabatic potential energy surfaces using configuration interaction methods

Molecular Physics ◽

10.1080/00268970050177585 ◽

2000 ◽

Vol 98 (21) ◽

pp. 1677-1690 ◽

Cited By ~ 1

Author(s):

Alexander O. Mitrushenkov, Paolo Palmieri, Cr

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Numerical Techniques ◽

Energy Surfaces

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Theoretical study of ground and excited state potential energy surfaces for the Ca + -H 2 complex

Molecular Physics ◽

10.1080/002689700162414 ◽

2000 ◽

Vol 98 (7) ◽

pp. 419-427 ◽

Cited By ~ 1

Author(s):

E. Czuchaj, M. Krosnicki, H. Stoll

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Theoretical Study ◽

State Potential ◽

Energy Surfaces

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Is the Ar-Br2(X1Sigma+g van der Waals complex linear rather than T-shaped? A study in terms of ab initio based potential energy surfaces

Molecular Physics ◽

10.1080/002689799164874 ◽

1999 ◽

Vol 96 (7) ◽

pp. 1043-1049 ◽

Cited By ~ 1

Author(s):

F. Y. NAUMKIN

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complex ◽

Complex Linear ◽

Energy Surfaces

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