Related references
Note: Only part of the references are listed.Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient Method
Sudip Chattopadhyay et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Matrix Isolation and Electronic Structure of Di- and Tridehydrobenzenes
Michael Winkler et al.
AUSTRALIAN JOURNAL OF CHEMISTRY (2010)
Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method
Sudip Chattopadhyay et al.
CHEMICAL PHYSICS LETTERS (2010)
Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method
Rajat K. Chaudhuri et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Frontiers in electronic structure theory
C. David Sherrill
JOURNAL OF CHEMICAL PHYSICS (2010)
Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF
Petr Slavicek et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Accelerating Convergence in Iterative Solution for Large-Scale Complete Active Space Self-Consistent-Field Calculations
Takeshi Yanai et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
David Casanova et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model
David W. Small et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics
Aaron M. Virshup et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Reappraisal of cis effect in 1,2-dihaloethenes:: An improved virtual orbital multireference approach
Rajat K. Chaudhuri et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems
Sudip Chattopadhyay et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Obtaining the two-body density matrix in the density matrix renormalization group method
Dominika Zgid et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Moller-Plesset perturbation theory
Rajat K. Chaudhuri et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Orbital optimization in the density matrix renormalization group, with applications to polyenes and ß-carotene
Debashree Ghosh et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space
Dominika Zgid et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS
Xiangzhu Li et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2008)
The 1,2,3-tridehydrobenzene triradical:: 2B or not 2B? the answer is 2A!
Lucas Koziol et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Basis set exchange: A community database for computational sciences
Karen L. Schuchardt et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Geometry optimization using improved virtual orbitals: A complete active space numerical gradient approach
Rajat K. Chaudhuri et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Multireference perturbation theory applied to multiconfigurational problems: is the CASSCF step necessary?
D Robinson et al.
MOLECULAR PHYSICS (2006)
Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals
AI Krylov
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Ab initio quantum chemistry:: Methodology and applications
RA Friesner
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Electronic structure of the calcium monohydroxide radical
CM Taylor et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The first representative of the tridehydrobenzene - Communications
S Venkataramani et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions
ML Abrams et al.
CHEMICAL PHYSICS LETTERS (2004)
Bonding patterns in benzene triradicals from structural, spectroscopic, and thermochemical perspectives
AMC Cristian et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A bindschedler's green-based arylamine: Its polycations with high-spin multiplicity
A Ito et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Advantages and limitations of Kohn-Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory
T Hupp et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Multiple complete active space self-consistent field solutions
C Angeli et al.
MOLECULAR PHYSICS (2003)
Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states
LV Slipchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Conical intersections in solution:: A QM/MM study using floating occupation semiempirical configuration interaction wave functions
A Toniolo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrodinger equation for water
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The use of local orbitals in multireference calculations
C Angeli et al.
MOLECULAR PHYSICS (2003)
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
YH Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Energetics, electronic structures and geometries of didehydroazines
J Cioslowski et al.
MOLECULAR PHYSICS (2003)
A novel perturbation-based complete active space-self-consistent-field algorithm: Application to the direct calculation of localized orbitals
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
n-electron valence state perturbation theory:: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Is the 1,3,5-tridehydrobenzene triradical a cyclopropenyl radical analogue?
HA Lardin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Perturbative corrections to the equation-of-motion spin-flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals
AI Krylov et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A CASCI-MRMP method based on Kohn-Sham orbitals
Y Nakao et al.
MOLECULAR PHYSICS (2002)
Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Multireference Moller-Plesset method with a complete active space configuration interaction reference function
YK Choe et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Introduction of n-electron valence states for multireference perturbation theory
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
A Fourier-transform ion cyclotron resonance study of the 3,5-didehydrophenyl cation
ED Nelson et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2001)
The improved virtual orbital-complete active space configuration interaction method, a packageable efficient ab initio many-body method for describing electronically excited states
DM Potts et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Molecular gradients for semiempirical CI wavefunctions with floating occupation molecular orbitals
G Granucci et al.
CHEMICAL PHYSICS LETTERS (2000)
Multi-reference Moller-Plesset theory: computational strategies for large molecules
S Grimme et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)