Search Results for "scf"

What is QuMuLuS++? QuMuLuS++ is an open source quantum chemical program, i. e., a program for the computation of molecular properties with quantum chemical models. How do I obtain a copy of the code? hg clone http://hg.code.sf.net/p/qumulus/code qumulus-code How do I install the code? Installing the code for the first time, follow the description given in the INSTALL file in the source directory. How do I update the code? The code is updated regularly. For how to update...

...Current version reads XYZ and deMon output files. Displays image of geometry, atomic orbitals, molecular orbitals, density and Fukui functions in a few different formats. In situ SCF Hartree-Fock calculations available.

MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem, ORCA and PSI4.

...The atomic positions (coordinates) are read from files for the CRYSTAL and GAUSSIAN programs. Supported files: 1. *.xyz (molecule cartesian coordinates file) 2. *.gjf (GAUSSIAN's input file) 3. *.out (CRYSTAL98&2k's scf or properties output file) 4. fort.25 (CRYSTAL98&2k's ECHG(Electronic Charge Density) outpit file with fort.25 format). Molecule's 3D operations: Left drag : free rotate Right drag : zoom Left drag + CTRL : rotate along X-axis Left drag + SHIF T: rotate along Y-axis Left drag + ALT : rotate along Z-axis Left click : select and deselect atom Right click : select and deselect atom and show selected atom's serial number Doubble click : show all serial numbers Doubble click + CTRL : show molecule's axes When a atom is selected, you can see the distance between the two atoms by moving the mouse over the second atom.

ccwatcher monitors the progress of computational chemistry calculations during runtime. It has both a GUI and a "Command Line Interface" to which it parses important output and plots SCF energies.

THE NEW, 11/7/2013 VERSION OF MOLCRUNCH IS HERE Molcrunch is an atomic or molecular electronic properties computational package. It provides Gaussian and Slater orbital support for SCF, MCSCF, and orthogonal or nonorthogonal orbital CI calculations. Its most sophisticated feature is a configuration manipulation CI package that provides symmetry filtering, orbital occupation selection, and a choice of many other wave function and/or basis characteristics. The symmetry filtering includes the ability to deal directly with certain non-Abelian groups as well as all Abelian groups. ...

SCF provides a way to access to properties sources. It also allows the replace of variables defined into the properties.

This program will read in data generated by ABI DNA Analyzers using GeneScan or GeneMapper, CEQ 2000 and SCF instruments and construct gel images which are straightened and sized. Please download and view the tutorial, no documentation is included in 2.1

Smart Card developmennt environment (cross-platform software and smart card applets for Javacard and BasicCard). SCF Bundle provide everything but the GUI to develop a smart card based application.