4.4 Article

Parallelization of a multiconfigurational perturbation theory

Related references

Note: Only part of the references are listed.
Article Chemistry, Inorganic & Nuclear

Low-Energy States of Manganese-Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio Calculations

Hailiang Zhao et al.

INORGANIC CHEMISTRY (2012)

Article Chemistry, Physical

New implementation of the configuration-based multi-reference second order perturbation theory

Yibo Lei et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

A spin-adapted size-extensive state-specific multi-reference perturbation schemes. I. Formal developments

Shuneng Mao et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

A Perspective on the CASPT2 Method

Peter Pulay

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)

Article Computer Science, Hardware & Architecture

THE GPU COMPUTING ERA

John Nickolls et al.

IEEE MICRO (2010)

Review Chemistry, Multidisciplinary

Software News and Update MOLCAS 7: The Next Generation

Francesco Aquilante et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

Article Chemistry, Physical

Utilizing high performance computing for chemistry: parallel computational chemistry

Wibe A. de Jong et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Chemistry, Inorganic & Nuclear

Azacrown ether-copper(II)-hexanoate complexes. From monomer to 1-D metal organic polymer

Kamil Wojciechowski et al.

DALTON TRANSACTIONS (2009)

Software Review Chemistry, Multidisciplinary

MOLCAS 7.2.

James A. Duncan

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Physical

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

Francesco Aquilante et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Engineering, Electrical & Electronic

GPU computing

John D. Owens et al.

PROCEEDINGS OF THE IEEE (2008)

Article Chemistry, Physical

New perspectives in multireference perturbation theory:: the n-electron valence state approach

Celestino Angeli et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

Article Computer Science, Hardware & Architecture

Advances, applications and performance of the Global Arrays shared memory programming toolkit

Jarek Nieplocha et al.

INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS (2006)

Review Chemistry, Physical

A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics

IPR Moreira et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Chemistry, Multidisciplinary

Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions

H Nakano et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

Article Chemistry, Physical

Introduction of n-electron valence states for multireference perturbation theory

C Angeli et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Diagrammatic complete active space perturbation theory: Calculations on benzene, N-2, and LiF

JP Finley et al.

JOURNAL OF CHEMICAL PHYSICS (2000)