Search Results for "semi-empirical quantum-mechanics"

Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.

A university-level course on Quantum Computing and Quantum Information Science that incorporates IBM Q Experience and Qiskit. This course is adequate for general audiences without prior knowledge on Quantum Mechanics and Quantum Computing (see prior knowledge), has an estimated average duration of 10 weeks at 3h/week (see duration), and is meant to be the entrypoint into the Quantum World.

ParamIT is a toolkit aiding the development of molecular mechanical force field parameterization of small, drag like, molecules within CHARMM general force field (CGenFF) protocol. The developed toolkit helps the researchers in following ways: 1) automating the creation of multiple input files for quantum and molecular mechanics programs, 2) automating the output analysis and 3) substitute the use of full MM programs with a faster specialized one. The developed tools include: 1) generator...

NOTE: The Inelastica project moved to https://github.com/tfrederiksen/inelastica/ in February 2018. Pre- and post-processing tools for SIESTA (DFT, quantum chemistry) and TranSIESTA (quantum transport): (1) Calculate phonon frequencies, e-ph couplings, and inelastic contributions to the conductance (IETS). (2) Access Hamiltonian etc from Python. Some code documentation and installation instructions are available at this mediawiki page: http://dipc.ehu.es/frederiksen/inelastica/index.php.

The extensible PyPES library is based upon the PyPES library of high quality semi-global potential energy surfaces, http://pypes-lib.sourceforge.net Additionally, the extensible PyPES library provides the ability to construct force field expansions in curvilinear internal coordinates using ab initio data obtained from the GAMESS suite of quantum chemical software. These force fields may then be transformed into rectilinear normal mode coordinates for calculating anharmonic vibrational...

This is a bash-script based, totally controllable, semi-automated installer for OpenStack (grizzly) on Centos 6 operating systems. Spanish languaje based (for now). This is part of "OpenStack Venezuela" group: https://plus.google.com/communities/118105990522935078913 http://www.openstack.org.ve/

This is a bash-script based, totally controllable, semi-automated installer for OpenStack (grizzly) on Centos 6 operating systems. Spanish languaje based (for now). This is part of "OpenStack Venezuela" group: https://plus.google.com/communities/118105990522935078913 http://www.openstack.org.ve/

Medieval Middle Eastern mod based on Rhye's and Fall of Civilizations for Civilization 4: Beyond the Sword.

MOPAC is a semi-empirical quantum-mechanics code written by James J. P. Stewart and co-workers. MOPAC8 a fully OPEN SOURCE software will start. PDDG/PM3, PM6, PM7 are available in MOPAC8.

MOPAC7 is a semi-empirical quantum-mechanics code written by James J. P. Stewart and co-workers. The purpose of this project is to maintain MOPAC7 as a stand-alone program as well as a library that provides the functionality of MOPAC7 to other programs.