The valence-excited states T1–T4 and S1–S2 of acetylene: A high-level MR-CISD and MR-AQCC investigation of stationary points, potential energy surfaces, and surface crossings

2003 ◽  
Vol 118 (4) ◽  
pp. 1702-1713 ◽  
Author(s):  
Elizete Ventura ◽  
Michal Dallos ◽  
Hans Lischka
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
High Level ◽  
Energy Surfaces ◽  
Surface Crossings

Vibrational spectrum of FHF− from high-level correlated calculations of potential energy surfaces

1989 ◽  
Vol 161 (6) ◽  
pp. 519-527 ◽  
Author(s):  
Vladimir Špirko ◽  
Geerd H.F. Diercksen ◽  
Andrzej J. Sadlej ◽  
Miroslav Urban
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surfaces ◽  
High Level ◽  
Energy Surfaces

scholarly journals Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

2019 ◽  
Vol 21 (39) ◽  
pp. 21761-21775 ◽  
Author(s):  
Diptarka Hait ◽  
Adam Rettig ◽  
Martin Head-Gordon
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Single Bond ◽  
State Potential ◽  
Energy Surfaces ◽  
Single Bonds

HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.

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