We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This software, designed with accessibility in mind, takes advantage of the symbolic capabilities intrinsic to Mathematica. Its primary goal is to provide a supportive environment for newcomers to the field of quantum chemistry, enabling them to easily conceptualize, develop, and test their own ideas. The functionalities of \textsc{qcmath} encompass a broad spectrum of methods, catering to both ground- and excited-state calculations. We provide a comprehensive overview of these capabilities, complemented by essential t...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, a...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
With constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in...
The modules in this report are part of larger software packages and are intended to extend their fea...
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be...
AQME, automated quantum mechanical environments, is a free and open-source Python package for the ra...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
The accuracy of quantum mechanics (QM) simulations depends heavily on the quality of initial input f...
A cornerstone of the development of novel quantum chemistry methods is the translation of paper-and-...
We introduce Quantum Register Algebra (QRA) as an efficient tool for quantum computing. We show the ...
Publisher Copyright: © 2022 The Authors. WIREs Computational Molecular Science published by Wiley Pe...
Advances in theory and algorithms for electronic structure calculations must be incorporated into pr...
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantu...
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantu...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, a...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, a...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
With constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in...
The modules in this report are part of larger software packages and are intended to extend their fea...
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be...
AQME, automated quantum mechanical environments, is a free and open-source Python package for the ra...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
The accuracy of quantum mechanics (QM) simulations depends heavily on the quality of initial input f...
A cornerstone of the development of novel quantum chemistry methods is the translation of paper-and-...
We introduce Quantum Register Algebra (QRA) as an efficient tool for quantum computing. We show the ...
Publisher Copyright: © 2022 The Authors. WIREs Computational Molecular Science published by Wiley Pe...
Advances in theory and algorithms for electronic structure calculations must be incorporated into pr...
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantu...
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantu...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, a...
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, a...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
With constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in...