Generates input files for the PSI88 package which is used to plot molecular orbitals. This version performs extended Huckel MO calculations and Here is a version which was modified by Dan Severance.
The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules.ĮHT (Extended Huckel Theory) program originates from FORTICON8 (QCPE 517). It also includes a grahical user interface (GUI) that builds molecules and offers full visualization of results.ĬOLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. It is currently available for IRIX, IRIX64, AIX, HP-UX and Linux.ĪMPAC is a fully-featured semiempirical quantum mechanical program. View Application Entry for ADF (Amsterdam Density Functional program)ĪllChem is an ab-initio LCGTO-DFT program based on the Kohn-Sham method. Post-processing data of the main calculations. Several smaller utility and property programs are available for pre- and
Molecules, and BAND for periodic structures: polymers, slabs, and crystals. Programs for ab initio or semi-empirical calculation of electronic structure.ĪDF (Amsterdam Density Functional program)ĪDF is the Amsterdam Density Functional program system for high-qualityĬomputational chemistry research. Structural Biology Software Database Application Index Sort by Ĭategory: Quantum Chemistry Calculation (19 entries)
