Software update: The ORCA program system—Version 5.0
F Neese - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
Single-reference ab initio methods for the calculation of excited states of large molecules
Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
cannot be solved exactly for real molecular systems due to the electron-electron interaction …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
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 …
[BOOK][B] Essentials of computational chemistry: theories and models
CJ Cramer - 2013 - books.google.com
Essentials of Computational Chemistry provides a balanced introduction to this dynamic
subject. Suitable for both experimentalists and theorists, a wide range of samples and …
subject. Suitable for both experimentalists and theorists, a wide range of samples and …
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent …
Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …
correlation functional can predict all chemical properties with chemical accuracy. Here we …
The MRCC program system: Accurate quantum chemistry from water to proteins
MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …
accurate electronic structure calculations. The suite has efficient implementations of both low …
The second-order approximate coupled cluster singles and doubles model CC2
An approximate coupled cluster singles and doubles model is presented, denoted CC2. The
CC2 total energy is of second-order Møller-Plesset perturbation theory (MP2) quality. The …
CC2 total energy is of second-order Møller-Plesset perturbation theory (MP2) quality. The …
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 …
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …