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.
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.
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.
cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The current version parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, ORCA and Firefly.
This site contains details of various point-group symmetries, their inter-relations and specific information regarding dipole-transition selection rules.
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.
