A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds.

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A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds.

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2017 nî lūn-bûn

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2017年の論文

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A simplified ab initio treatme ...... g and breaking chemical bonds.

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A simplified ab initio treatme ...... g and breaking chemical bonds.

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A simplified ab initio treatme ...... g and breaking chemical bonds.

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P1476

A simplified ab initio treatme ...... g and breaking chemical bonds.

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P2093

Anindita Shit

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Anirban Ghosh

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Rajat K Chaudhuri

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Sudip Chattopadhyay

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Suvonil Sinha Ray

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P2860

Basis Set Exchange: A Community Database for Computational Sciences

Introduction of n-electron valence states for multireference perturbation theory

Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space.

The construction and interpretation of MCSCF wavefunctions.

Isomerization through conical intersections.

State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2.

Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances.

Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate.

Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure.

Geometry optimization of radicaloid systems using improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method.

P304

22282-22301

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P31

scholarly article

P356

10.1039/C7CP03564K

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P407

English

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P478

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P577

2017-08-14T00:00:00Z

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P698

28805221

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