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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.
Review
2016
Review
2016
Essentials Of Computational Chemistry Theories And Models
M. Keller
2016
Corpus ID: 63563552
The fact that a new text book introducing the essentials of computational chemistry contains more than 500 pages shows…
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Highly Cited
2013
Highly Cited
2013
A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(II) complexes with single-molecule magnet behavior
M. Atanasov
,
Joseph M. Zadrozny
,
J. Long
,
F. Neese
2013
Corpus ID: 56209114
The electronic structure and magnetic anisotropy of six complexes of high-spin FeII with linear FeX2 (X = C, N, O) cores, Fe[N…
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Highly Cited
2005
Highly Cited
2005
Chapter 41 – Advances in electronic structure theory: GAMESS a decade later
M. Gordon
,
Michael W. Schmidt
2005
Corpus ID: 51850388
Highly Cited
1997
Highly Cited
1997
A correlation-energy density functional for multideterminantal wavefunctions
B. Miehlich
,
H. Stoll
,
A. Savin
1997
Corpus ID: 18262945
A density functional for dynamical correlation, to be used in connection with wavefunctions of the complete-active-space self…
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Highly Cited
1997
Highly Cited
1997
Computational Atomic Structure: An MCHF Approach
C. Fischer
,
T. Brage
,
P. Jönsson
1997
Corpus ID: 116372038
Preface Acknowledgments Introduction Angular Momentum Theory Hartree-Fock Calculations Multiconfiguration Hartree-Fock…
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Highly Cited
1995
Highly Cited
1995
Main Group Effective Nuclear Charges for Spin-Orbit Calculations
S. Koseki
,
M. Gordon
,
Michael W. Schmidt
,
N. Matsunaga
1995
Corpus ID: 91176184
The effective nuclear charges (Z.,ff), which are empirical parameters in an approximate spin-orbit Hamiltonian, are determined…
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Highly Cited
1995
Highly Cited
1995
Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function
K. Andersson
1995
Corpus ID: 94997253
SummaryA new one-particle zeroth-order Hamiltonian is proposed for perturbation theory with a complete active space self…
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Highly Cited
1993
Highly Cited
1993
Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
H. Nakano
1993
Corpus ID: 56301952
A quasidegenerate perturbation theory based on multiconfigurational self‐consistent‐field (MCSCF) reference functions is derived…
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Highly Cited
1993
Highly Cited
1993
Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene
L. Serrano-Andrés
,
M. Merchán
,
I. Nebot-Gil
,
R. Lindh
,
B. Roos
1993
Corpus ID: 55745238
A newly proposed quantum chemical approach for ab initio calculations of electronic spectra of molecular systems is applied to…
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Highly Cited
1985
Highly Cited
1985
Linear and nonlinear response functions for an exact state and for an MCSCF state
J. Olsen
,
Poul Jo
,
rgensen
1985
Corpus ID: 54752543
We have examined the response of an exact and an MCSCF reference state to a general time‐dependent field. The time development of…
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