AuSi molecule revisited: IOTC / CASSCF / CASPT2 calculations

The ground and excited low-lying states of VSi20/−/+ clusters from CASSCF/CASPT2 calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2019.02.043 ◽

2019 ◽

Vol 721 ◽

pp. 111-116 ◽

Cited By ~ 1

Author(s):

Minh Thao Nguyen ◽

Quoc Tri Tran ◽

Van Tan Tran

Keyword(s):

Caspt2 Calculations

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Electronic structures of NbGe n −/0/+ ( n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group ‐CASPT2 calculations

Journal of Computational Chemistry ◽

10.1002/jcc.26420 ◽

2020 ◽

Vol 41 (31) ◽

pp. 2641-2652

Author(s):

Van Tan Tran ◽

Quoc Tri Tran

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Electronic Structures ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization ◽

Caspt2 Calculations

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The electronic states of nitrobenzene: electron-energy-loss spectroscopy and CASPT2 calculations

Physical Chemistry Chemical Physics ◽

10.1039/a909290k ◽

2000 ◽

Vol 2 (5) ◽

pp. 947-953 ◽

Cited By ~ 21

Author(s):

O. Kröhl ◽

K. Malsch ◽

P. Swiderek

Keyword(s):

Energy Loss ◽

Electron Energy ◽

Electron Energy Loss Spectroscopy ◽

Electronic States ◽

Electron Energy Loss ◽

Caspt2 Calculations

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Synthesis, photophysical characterization, CASSCF/CASPT2 calculations and CT-DNA interaction study of amino and azido benzazole analogues

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.111938 ◽

2020 ◽

Vol 297 ◽

pp. 111938 ◽

Cited By ~ 2

Author(s):

Eduarda S. Gil ◽

Cláudia B. da Silva ◽

Pablo A. Nogara ◽

Carolina H. da Silveira ◽

João B.T. da Rocha ◽

...

Keyword(s):

Dna Interaction ◽

Interaction Study ◽

Ct Dna ◽

Caspt2 Calculations

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Electric properties of the water molecule in 1A1, 1B1, and 3B1 electronic states: Refined CASSCF and CASPT2 calculations

Theoretica Chimica Acta ◽

10.1007/bf00194933 ◽

1996 ◽

Vol 94 (2) ◽

pp. 75-91 ◽

Cited By ~ 10

Author(s):

Stephane Klein ◽

Elise Kochanski ◽

Alain Strich ◽

Andrzej J. Sadlej

Keyword(s):

Water Molecule ◽

Electronic States ◽

Electric Properties ◽

Caspt2 Calculations

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The spectroscopy of AgF: CASSCF+CASPT2 calculations on the lowest 3Σ+, 1Σ+, 3Π, 1Π, 3Δ, and 1Δ excited states

The Journal of Chemical Physics ◽

10.1063/1.1318743 ◽

2000 ◽

Vol 113 (19) ◽

pp. 8580-8588 ◽

Cited By ~ 22

Author(s):

A. Ramı́rez-Solı́s ◽

J. P. Daudey

Keyword(s):

Excited States ◽

Caspt2 Calculations

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Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct100384f ◽

2010 ◽

Vol 6 (11) ◽

pp. 3403-3409 ◽

Cited By ~ 7

Author(s):

Paola Lupieri ◽

Emiliano Ippoliti ◽

Piero Altoè ◽

Marco Garavelli ◽

M. Mwalaba ◽

...

Keyword(s):

Aqueous Solution ◽

Spectroscopic Properties ◽

Caspt2 Calculations

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An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20030189 ◽

2003 ◽

Vol 68 (1) ◽

pp. 189-201 ◽

Cited By ~ 2

Author(s):

Timothy J. Lee ◽

Christopher E. Dateo ◽

Mercedes Rubio ◽

Björn O. Roos

Keyword(s):

Force Field ◽

Gas Phase ◽

Potential Surface ◽

Matrix Isolation ◽

External Environment ◽

Theoretical Data ◽

Antisymmetric Part ◽

Fundamental Frequencies ◽

The Matrix ◽

Caspt2 Calculations

The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all 16O and 18O isotopomers of the ozonide anion. The CCSD and CASPT2 methods have also been used to verify the reliability of the CCSD(T) fundamental frequencies. The computed fundamental frequencies are in agreement with gas-phase experiments, but disagree with matrix isolation experiments for the antisymmetric stretch, ν3. CASPT2 calculations show that the antisymmetric part of the O3- potential surface is sensitive to the external environment. It is concluded that the antisymmetric stretch exhibits a significant matrix shift in the matrix isolation experiments and that the matrix environment is not representative of the gas-phase environment for ozonide anion. It is hoped that the theoretical data provided here will aid in the interpretation of future high-resolution gas-phase experiments.

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