Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach

Matrix Isolation and Electronic Structure of Di- and Tridehydrobenzenes

(2010) Michael Winkler et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method

(2010) Sudip Chattopadhyay et al.   CHEMICAL PHYSICS LETTERS

Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

(2010) Rajat K. Chaudhuri et al.   JOURNAL OF CHEMICAL PHYSICS

Frontiers in electronic structure theory

(2010) C. David Sherrill   JOURNAL OF CHEMICAL PHYSICS

Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF

(2010) Petr Slavíček et al.   JOURNAL OF CHEMICAL PHYSICS

Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient Method

(2010) Sudip Chattopadhyay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations

(2009) Takeshi Yanai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples

(2009) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model

(2009) David W. Small et al.   JOURNAL OF CHEMICAL PHYSICS

Reappraisal of cis effect in 1,2-dihaloethenes: An improved virtual orbital multireference approach

(2008) Rajat K. Chaudhuri et al.   JOURNAL OF CHEMICAL PHYSICS

Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems

(2008) Sudip Chattopadhyay et al.   JOURNAL OF CHEMICAL PHYSICS

Obtaining the two-body density matrix in the density matrix renormalization group method

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller–Plesset perturbation theory

(2008) Rajat K. Chaudhuri et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene

(2008) Debashree Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

(2008) Aaron M. Virshup et al.   JOURNAL OF PHYSICAL CHEMISTRY B

REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS

(2008) XIANGZHU LI et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY