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Multi-configurational self-consistent field
Known as:
RASSCF
, Multi-configurational Hartree-Fock
, MCSCF
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Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of…
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Related topics
Related topics
20 relations
Ab initio quantum chemistry methods
COLUMBUS
Charlotte Froese Fischer
Complete active space perturbation theory
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Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2015
2015
On exchange coupling and bonding in the Gd2@C80 and Gd2@C79N endohedral dimetallo-fullerenes
F. Cimpoesu
,
B. Frecuş
,
C. Oprea
,
Harry Ramanantoanina
,
W. Urland
,
C. Daul
2015
Corpus ID: 52888753
A series of computational experiments performed with various methods belonging to wave-function and density functional theories…
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2007
2007
Water effect on the excited-state decay paths of singlet excited cytosine
L. Blancafort
,
A. Migani
2007
Corpus ID: 58945365
Review
2006
Review
2006
Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics
M. Bearpark
,
M. Boggio‐Pasqua
,
M. Robb
,
F. Ogliaro
2006
Corpus ID: 98780245
We developed the molecular mechanics—valence bond (MMVB) method following an original suggestion of Jean-Paul Malrieu and…
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2005
2005
Electronic states and vibrational frequencies of the triatomic Ga2N, GaN2, and their cations and anions
Chang-Sheng Wang
,
K. Balasubramanian
2005
Corpus ID: 16246515
2001
2001
Theoretical characterization of pentazole anion with metal counter ions. Calculated and experimental 15N shifts of aryldiazonium, -azide and -pentazole systems
L. Burke
,
R. N. Butler
,
J. C. Stephens
2001
Corpus ID: 55901125
Theoretical studies of proposed structures for NaN5, KN5, Mg(N5)2, Ca(N5)2, and Zn(N5)2 metal complexed pentazole anions have…
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Highly Cited
1996
Highly Cited
1996
TRIMETHYLENEMETHANE. COMPARISON OF MULTICONFIGURATION SELF-CONSISTENT FIELD AND DENSITY FUNCTIONAL METHODS FOR A NON-KEKULE HYDROCARBON
Christopher J. Cramer and
,
Bradley A. Smith
1996
Corpus ID: 5619766
Relative energies for different multiplets of trimethylenemethane and methylenecyclopropane are calculated at MCSCF, CASPT2N, and…
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1991
1991
MCSCF/MCLR Studies of potential energy surfaces, spectra, and properties of the X1A1 and a3B2 states of ozone
D. Nordfors
,
H. Ågren
,
Hans Jørgen Aagaard Jensen
1991
Corpus ID: 209673790
Potential energy surfaces, properties, and spectra of singlet (X1A1) and triplet (a3B2) ozone are investigated by means of MCSCF…
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1989
1989
Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions
Hans Jørgen Aagaard Jensen
,
P. Jørgensen
,
T. Helgaker
,
J. Olsen
1989
Corpus ID: 42798579
Highly Cited
1986
Highly Cited
1986
Benchmark full configuration-interaction calculations on HF and NH2
C. Bauschlicher
,
S. Langhoff
,
P. Taylor
,
N. Handy
,
P. Knowles
1986
Corpus ID: 93291748
Full configuration‐interaction (FCI) calculations are performed at selected geometries for the 1∑+ state of HF and the 2B1 and…
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1983
1983
Ab initio studies of abstraction reactions XHn + hydrogen (H2) → XHn+1 + hydrogen (H) (X = carbon, nitrogen, silicon, or phosphorus)
M. Gordon
,
D. R. Gano
,
J. Boatz
1983
Corpus ID: 59245694
On montre que l'arrachement par le radical methyle est plus facile que par le radical silyl
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