Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities
Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
The Molpro quantum chemistry package
Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …
history. It was originally focused on accurate wavefunction calculations for small molecules …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
The full CCSDT model for molecular electronic structure
The full coupled‐cluster model (CCSDT) single, double, and triple excitation method defined
by the wave function exp (T 1+ T 2+ T 3)‖ Φ0> is formulated and computationally …
by the wave function exp (T 1+ T 2+ T 3)‖ Φ0> is formulated and computationally …
Coupled-cluster method for multideterminantal reference states
B Jeziorski, HJ Monkhorst - Physical Review A, 1981 - APS
A general coupled-cluster method valid for arbitrary multideterminantal reference states is
formulated. The resulting cluster expansion for the wave function is a generalization of that …
formulated. The resulting cluster expansion for the wave function is a generalization of that …
[HTML][HTML] Perspective: Multireference coupled cluster theories of dynamical electron correlation
FA Evangelista - The Journal of Chemical Physics, 2018 - pubs.aip.org
Predicting the electronic structure and properties of molecular systems that display strong
electron correlation effects continues to remain a fundamental theoretical challenge. This …
electron correlation effects continues to remain a fundamental theoretical challenge. This …
A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications
US Mahapatra, B Datta, D Mukherjee - The Journal of chemical physics, 1999 - pubs.aip.org
In this paper we present a comprehensive account of a manifestly size-consistent coupled
cluster formalism for a specific state, which is based on a reference function composed of …
cluster formalism for a specific state, which is based on a reference function composed of …
On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces
I Lindgren, D Mukherjee - Physics Reports, 1987 - Elsevier
In this paper we study the following aspects of the open-shell coupled-cluster (CC)
theories:(a) we examine the current theoretical status regarding the existence or non …
theories:(a) we examine the current theoretical status regarding the existence or non …
Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application
The theory for the analytic evaluation of energy gradients for coupled cluster (CC) wave
functions is presented. In particular, explicit expressions for the analytic energy gradient of …
functions is presented. In particular, explicit expressions for the analytic energy gradient of …