[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
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 …
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Molcas quantum chemistry program suite as contained in release version 8. These updates …
[HTML][HTML] Reactive transport codes for subsurface environmental simulation
A general description of the mathematical and numerical formulations used in modern
numerical reactive transport codes relevant for subsurface environmental simulations is …
numerical reactive transport codes relevant for subsurface environmental simulations is …
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …
with extensive capabilities for large scale simulations of chemical and biological systems …
Histograms of oriented optical flow and binet-cauchy kernels on nonlinear dynamical systems for the recognition of human actions
R Chaudhry, A Ravichandran… - 2009 IEEE conference …, 2009 - ieeexplore.ieee.org
System theoretic approaches to action recognition model the dynamics of a scene with
linear dynamical systems (LDSs) and perform classification using metrics on the space of …
linear dynamical systems (LDSs) and perform classification using metrics on the space of …
Explicitly correlated local coupled‐cluster methods using pair natural orbitals
Q Ma, HJ Werner - Wiley Interdisciplinary Reviews …, 2018 - Wiley Online Library
Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …
NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
The Combinatorial BLAS: Design, implementation, and applications
A Buluç, JR Gilbert - The International Journal of High …, 2011 - journals.sagepub.com
This paper presents a scalable high-performance software library to be used for graph
analysis and data mining. Large combinatorial graphs appear in many applications of high …
analysis and data mining. Large combinatorial graphs appear in many applications of high …