Multi-configurational self-consistent field

Known as: RASSCF, Multi-configurational Hartree-Fock, MCSCF 
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of… (More)
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Ab initio quantum chemistry methodsCOLUMBUSCharlotte Froese FischerComplete active space perturbation theory
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Papers overview

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2017
2017
Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
Defining accurate and compact trial wavefunctions leading to small statistical and fixed-node errors in quantum Monte Carlo (QMC… (More)
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2013
2013
Molecular electronic structure of nanodiatomic metal oxide
The potential energies curves have been calculated for the 17 lowest quartet electronic states in the <sup>2s+1</sup>Λ<sup>±</sup… (More)
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2011
2011
Linear and nonlinear response functions for an exact state and for an MCSCF state
Related Articles Confirmed assignments of isomeric dimethylbenzyl radicals generated by corona discharge J. Chem. Phys. 135… (More)
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2009
2009
Atomic structure calculations using MCHF and BSR
Article history: Received 27 March 2009 Received in revised form 4 June 2009 Accepted 9 June 2009 Available online 12 June 2009… (More)
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2008
2008
Chromophore Protonation State Controls Photoswitching of the Fluoroprotein asFP595
Fluorescent proteins have been widely used as genetically encodable fusion tags for biological imaging. Recently, a new class of… (More)
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2007
2007
An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry
The Density Matrix Renormalization Group (DMRG) is an elect ronic structure method that has recently been applied to ab-initio… (More)
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2005
2005
Exploring the potential energy surface of retinal, a comparison of the performance of different methods
The ground state structure of retinal has been investigated. We found that DFT and CASSCF produce different results for the bond… (More)
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2003
2003
Characteristic basis function method for solving large problems arising in dense medium scattering
Electromagnetic scattering from a dense medium consists of a large number of dielectric scatterers is of great interest. For… (More)
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2003
2003
Multi-basin dynamics of a protein in a crystal environment
The dynamics of the small protein crambin is studied in the crystal environment by means of a 5.1 nanoseconds molecular dynamics… (More)
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2000
2000
Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
We introduce an excited state theory for the optimized orbital coupled cluster doubles ~OO-CCD! and valence optimized orbital… (More)
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