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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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2006
2006
Spectroscopic properties of dipicolinic acid and its dianion
J. R. Xie
,
V. H. Smith
,
R. Allen
2006
Corpus ID: 37811020
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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1998
1998
Ab initio study on the reaction mechanism of ozone with the chlorine atom
Der‐Yan Hwang
,
A. Mebel
1998
Corpus ID: 59353094
Ab initio calculations of the potential energy surface for the Cl+O3 reaction have been performed using the MP2, QCISD(T), CCSD(T…
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1997
1997
Isotope and temperature effects on the 13C and 77Se nuclear shielding in carbon diselenide
J. Lounila
,
J. Vaara
,
+4 authors
K. Ruud
1997
Corpus ID: 53135136
A comprehensive theoretical and experimental study of the 13C and 77Se nuclear magnetic shieldings and their rovibrational…
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1997
1997
A COMPLETE ACTIVE SPACE VALENCE BOND METHOD WITH NONORTHOGONAL ORBITALS
K. Hirao
,
H. Nakano
,
Kenichi Nakayama
1997
Corpus ID: 53397299
A complete active space self-consistent field (SCF) wave function is transformed into a valence bond type representation built…
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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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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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Highly Cited
1986
Highly Cited
1986
Benzyne and related systems: an ab initio molecular orbital approach
L. Radom
,
R. Nobes
,
D. Underwood
,
Wai-Kee Li
1986
Corpus ID: 73536052
Abstract
Highly Cited
1981
Highly Cited
1981
Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinates
T. Takada
,
M. Dupuis
,
H. F. King
1981
Corpus ID: 96195932
Symmetry methods employed in the ab initio polyatomic program HONDO are extended to the analytic computation of the energy…
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