A database containing many publicly available Gaussian basis sets for quantum chemistry calculations, including literature references. The basis sets can be displayed in input formats suitable for a number of quantum chemistry programs.
Project summary
ESTEST (es-test) is a framework to facilitate the verification and comparison of Electronic Structure codes like Qbox, Quantum Espresso, Siesta, ABINIT, and The Exciting Code. The ESTEST framework consists of three components: automated input/output handling; translation to unified-representation (UR) XML format tools; rich web interface.
We investigate the interaction of intense light with matter: extreme conditions within a medium lead to the generation of remarkable bursts of rainbow light. Intense light can also induce an effective flow in the medium that can be used to create artificial event horizons and study spacetime geometries inspired by general relativity. Answering these questions leads to discoveries at the overlap between laser physics, quantum field theory, general relativity and photonic technologies.
However, if UCF Professor Enrique del Barco's observation can be fully understood and applied, scientists may have the basis to create quantum computers -- which could easily break the most complicated encryption in a matter of hours.
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem and DALTON.
GAMESS-US is a full-featured electronic structure software package with MC-SCF, CC, DFT, and CI wave functions. QM/MM, FMO, solvation, and MD calculations are also possible.
A page run by the center for computational studies of electronic structure and spectroscopy of open-shell and electronically excited species. Links to educational material on quantum chemistry, a forum, and free software are found here.
The field of Quantum Information Science is the most challenging and hot topic among all branches of science. This field is also quite interdisciplinary in character, and people from quantum theory, computer science, mathematics, information theory, condensed matter physics, many-body physics and many more have been actively involved to understand implications of quantum mechanics in information processing.
Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format. Molden reads all the required information from the GAMESS / GAUSSIAN outputfile. Molden is capable of displaying Molecular Orbitals, the electron density and the Molecular minus Atomic density.
MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. Available at this site are the open source version (OpenMOPAC) and information on the commerical version.
On October 7, 1885, Danish physicist and Nobel Laureate Niels Bohr was born. Bohr made foundational contributions to understanding atomic structure and quantum mechanics, for which he received the Nobel Prize in Physics in 1922.
NWChem is an electronic structure package that features MC-SCF, MPn, CC, CI, and DFT methods. Properties, solvation models, QM/MM, and MD simulations are also possible.
Open Journal of Physical Chemistry (OJPC) is an international journal dedicated to the latest advancement of physical chemistry. The goal of this journal is to provide a platform for scientists and academicians all over the world to promote, share, and discuss various new issues and developments in different areas of physical chemistry.
On August 8, 1902, English theoretical physicist Paul Adrien Maurice Dirac was born. Dirac is best known for his fundamental contributions to the early development of both quantum mechanics and quantum electrodynamics.
IN 1999, legendary theoretical physicist Hans Bethe delivered three lectures on quantum theory to his neighbors at the Kendal of Ithaca retirement community (near Cornell University). Given by Professor Bethe at age 93, the lectures are presented here as
This site contains details of various point-group symmetries, their inter-relations and specific information regarding dipole-transition selection rules.
PyQuante is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed.
A technique for studying disorder in quantum systems is able to spot significant patterns in large data sets such as web pages, and may be adaptable to
M. Elsen, B. Piest, F. Adam, O. Anton, P. Arciszewski, W. Bartosch, D. Becker, J. Böhm, S. Boles, K. Döringshoff and 30 other author(s). Microgravity Science and Technology, (Sep 7, 2023)Funding Information: The QUANTUS IV - MAIUS project is a collaboration of Zentrum für angewandte Raumfahrttechnologie und Mikrogravitation Bremen, Leibniz Universität Hannover, Humboldt-Universität zu Berlin, Johannes Gutenberg-Universität Mainz and Ferdinand-Braun-Institut, Leibniz-Institut für Höchstfrequenztechnik. It is supported by the German Space Agency DLR with funds provided by the Federal Ministry for economic affairs and climate action (BMWK) under grant number DLR 50WP 1431-1435. We acknowledge support from Deutsches Zentrum für Luft- und Raumfahrt - Raumfahrtbetrieb, Oberpfaffenhofen, Deutsches Zentrum für Luft- und Raumfahrt - Simulations- und Softwaretechnik, Braunschweig. Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy - EXC-2123 QuantumFrontiers - 390837967.