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. ·
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. ·
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. ·
Materials Sciences and Applications is an international journal dedicated to the latest advancement of materials. 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 materials sciences and applications.
Formerly Dr Haskell HLint can only be compiled by GHC 6.10.1 or above (it makes use of view patterns), but does not require any copy of GHC to run. HLint should be able to give hints for any Haskell code, including most GHC extensions ·