Written by Patrick Chan (NASA Summer Intern 2001 Duke University sophomore), ThermoBuild is an interactive tool which uses the NASA Glenn thermodynamic database to select species and to obtain:
Tables of thermodynamic properties for a user-supplied temperature schedule.
Data subsets for use in CEA, SUBEQ or any other computer program.
To generate a data subset, click here.
This directory was created to serve as an on-line professional network for graduate students, post-doctoral fellows, and faculty members in Departments of Chemistry in Canada. It is an updateable database that highlights information useful for career management in the chemical sciences.
POTLIB is an online library of global and semiglobal potential energy surface subprograms for calculating Born-Oppenheimer energies as a function of nuclear geometry. The library currently features more than 250 potential energy routines for a wide range of chemical systems. Our goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics 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.
The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.
This site provides thermochemical, thermophysical, and ion energetics data compiled by NIST under the Standard Reference Data Program for over 40,000 compounds.
The Quantum Chemistry Literature DataBase (QCLDB) is a database of those papers published after 1978 which treat ab initio calculations of atomic and molecular electronic structure. From about thirty core journals they are collected, surveyed, and given proper tags revealing the content and essence of the paper by the group of young Japanese quantum chemists. Those theoretical works even without reporting any computational results are also collected which are judged to have significant relevance to ab initio calculations, while no semi-empirical calculations are included. QCLDB is finally edited and copyrighted by Quantum Chemistry DataBase Group (QCDBG).
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.