Get Alternative find best software

FreeON

Computational Chemistry

FreeON Description
FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry, formerly known as MondoSCF. It is highly modular, and has been written from scratch for N-scaling SCF theory in Fortran95 and C. Platform independent IO is supported with HDF5. FreeON should compile with most modern Linux distributions. FreeON performs Hartree-Fock, pure density functional, and hybrid HF/DFT calculations (e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or O(N lg N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3 dimensions have been implemented through the Lorentz field (\Gamma-point), and an internal coordinate geometry optimizer allows full (atom+cell) relaxation using analytic derivatives. Effective core potentials for energies and forces have been implemented, but Effective Core Potential (ECP) lattice forces do not work yet. Advanced features include O(N) static and dynamic response, as well as time reversible Born Oppenheimer Molecular Dynamics (MD).
A list below shows FreeON alternatives which were either selected by us or voted for by users. You can filter this list by tags and platforms

Latest version of FreeON is 1.0.8 and it was released on 2013-11-08.

FreeON Alternatives

  • Yambo by Conor Hogan, Myrta Gruning, Daniele Varsano, Davide Sangalli, Andrea Ferretti, Pedro Melo, Ryan McMillan, Fabio Affinito, Alejandro Molina-Sanchez, Henrique Miranda

    Yambo is a computer software package for studying many-body theory aspects of solids and molecule systems. It calculates the excited state properties of physical systems from first principles, e.g.,...

    Latest version of Yambo is 4.1.2 and it was released on 2016-12-20.

    Tags: Physics Software, Computational Chemistry Software, Free Physics Software
  • TeraChem by PetaChem

    TeraChem is the first computational chemistry software program written completely from scratch to benefit from the new streaming processors such as graphics processing units (GPUs). The...

    Latest version of TeraChem is 1.9 and it was released on 2016-06-15.

    Tags: Molecular Modelling, Computational Chemistry, Computational Chemistry Software, Electronic Structure Methods
  • PLATO

    PLATO (Package for Linear-combination of ATomic Orbitals) is a suite of programs for electronic structure calculations. It receives its name from the choice of basis set (numeric atomic orbitals)...

    Tags: Computational Chemistry Software
  • ORCA by Frank Neese

    ORCA (Quantum Chemistry Program) is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation,...

    Tags: Computational Chemistry Software
  • Open Babel by Open Babel development team

    Open Babel is computer software, a chemical expert system mainly used to interconvert chemical file formats. Due to the strong relationship to informatics this program belongs more to the category...

    Latest version of Open Babel is 2.4.0 and it was released on 2016-09-25.

    Tags: Computational Chemistry Software, Free Chemistry Software, Free Software Programmed In C, Chemistry Software For Linux, Software That Uses Wxwidgets
  • MOE by Chemical Computing Group

    Molecular Operating Environment (MOE) is a drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in one package. MOE...

    Tags: Molecular Modelling Software, Chemistry Software For Linux, Computational Chemistry Software
  • Molden

    Molden is a general molecular and electronic structure processing...

    Latest version of Molden is 5.0.6 and it was released on 2013-04-09.

    Tags: Molecular Modelling Software, Computational Chemistry Software, Chemistry Software For Linux
  • JOELib by JOELib development team

    JOELib is computer software, a chemical expert system used mainly to interconvert chemical file formats. Because of its strong relationship to informatics, this program belongs more to the category...

    Latest version of JOELib is 2007-03-03 and it was released on 2007-03-03.

    Tags: Free Science Software, Free Software Programmed In Java, Computational Chemistry Software, Science Software For Linux
  • Ghemical

    Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License. The program has graphical user interface based on GTK+2 and supports quantum...

    Tags: Computational Chemistry Software, Free Software Programmed In C, Free Chemistry Software, Free Educational Software, Science Software That Uses Gtk
  • GAMESSUK by Computing for Science Ltd.,CCLRC Daresbury Laboratory

    General Atomic and Molecular Electronic Structure System (GAMESS-UK) is a computer software program for computational chemistry. The original code split in 1981 into GAMESS-UK and GAMESS (US)...

    Latest version of GAMESS-UK is 7.0 and it was released on 2010-01-01.

    Tags: Computational Chemistry Software, Science And Technology Facilities Council, Science And Technology In Cheshire
  • Gabedit by A.R. ALLOUCHE

    Gabedit is a Graphical User Interface to GAMESS (US), Gaussian, MOLCAS, MOLPRO, MPQC, OpenMopac, PC GAMESS, Orca and Q-Chem computational chemistry...

    Latest version of Gabedit is 2.4.8 and it was released on 2014-02-07.

    Tags: Computational Chemistry Software, Scientific Software That Uses Gtk, Free Chemistry Software, Chemistry Software For Linux
  • Firefly by Moscow State University, Chemistry Department

    Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten...

    Latest version of Firefly is 8.1.1 and it was released on 2015-09-03.

    Tags: Computational Chemistry Software
  • Extensible Computational Chemistry Environment by Pacific Northwest National Laboratory

    The Extensible Computational Chemistry Environment (ECCE, pronounced "etch-ā") provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management...

    Latest version of Extensible Computational Chemistry Environment (ECCE) is 7.0 and it was released on 2013-08-01.

    Tags: Molecular Modelling Software, Computational Chemistry Software
  • CP2K

    CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general...

    Latest version of CP2K is 4.1 and it was released on 2016-10-05.

    Tags: Free Physics Software, Free Software Programmed In Fortran, Density Functional Theory Software, Computational Chemistry Software, Free Chemistry Software, Chemistry Software For Linux
  • Chemicalize by ChemAxon

    Chemicalize is an online platform for chemical calculations, search, and text processing. It is developed and owned by ChemAxon and offers various cheminformatics tools in freemium model: chemical...

    Tags: Computational Chemistry Software, Chemical Databases
  • Avogadro

    Avogadro is a molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It is extensible...

    Latest version of Avogadro is Avogadro 1.2 and it was released on 2016-06-15.

    Tags: Free Chemistry Software, Free Software Programmed In C, Molecular Modelling Software, Computational Chemistry Software, Science Software That Uses Qt, Chemistry Software For Linux
  • aqion

    Aqion is a hydrochemistry software tool. It bridges the gap between scientific software (such like PhreeqC) and the calculation/handling of "simple" water-related tasks in daily routine practice....

    Latest version of aqion is version 6.3 and it was released on May 2017.

    Tags: Computational Chemistry Software, Science Education Software
  • Chemistry Development Kit by The CDK Project

    The Chemistry Development Kit (CDK) is computer software, a library in the programming language Java, for chemoinformatics and bioinformatics. It is available for Windows, Linux, Unix, and macOS. It...

    Tags: Bioinformatics Software, Chemistry Software For Linux, Computational Chemistry Software, Free Chemistry Software, Free Software Programmed In Java
  • BALL project by BALL project team

    BALL (pronounced "ball") is computer software consisting of the versatile C++ class framework Biochemical Algorithms Library (BALL), a set of algorithms and data structures for molecular modelling...

    Latest version of BALL project is 1.4.2 and it was released on 2013-01-28.

    Tags: C Libraries, Computational Chemistry Software, Molecular Modelling Software, Bioinformatics Software, Free Bioinformatics Software, Chemistry Software For Linux, Science Software That Uses Qt, Articles With Example C Code
  • Pipeline Pilot by Accelrys

    Pipeline Pilot is the authoring tool for the Accelrys Enterprise Platform. It is a scientific visual and dataflow programming language, used in various scientific domains, such as cheminformatics...

    Latest version of Pipeline Pilot is 8.5 CU3 and it was released on {{Start date|2012|05||df=yes/no}}.

    Tags: Science Software, Enterprise Application Integration, Extract Transform Load Tools, Bioinformatics Software, Computational Chemistry Software, Computer Vision Software, Data Analysis Software, Data Mining And Machine Learning Software, Data Visualization Software, Laboratory Software, Mass Spectrometry Software, Natural Language Processing Software, Numerical Software, Plotting Software, Proprietary Software, Visual Programming Languages, Articles Created Via The Article Wizard
  • Scigress by Fujitsu Limited

    Scigress, stylized SCiGRESS, is a software suite for molecular modelling, computational chemistry, drug design, and materials science, a successor to Computer Aided Chemistry (CAChe)...

    Latest version of Scigress is 2.7(3.2) and it was released on {{Start date and age|2016|05}}.

    Tags: Molecular Modelling Software, Computational Chemistry, Molecular Modelling, Bioinformatics Software, Physics Software, Computational Chemistry Software
  • Biskit by Raik Grünberg, Johan Leckner, and others

    Biskit is an open source software package written in Python. The package facilitates research in Structural bioinformatics and molecular modelling. Biskit falls into two parts: * an Object-oriented...

    Tags: Bioinformatics Software, Molecular Modelling, Physics Software, Computational Chemistry Software, Free Science Software, Free Software Programmed In Python, Molecular Dynamics
  • Abalone by Agile Molecule

    Abalone is a general purpose molecular dynamics and molecular graphics program for simulations of bio-molecules in a periodic boundary conditions in explicit (flexible SPC water model) or in...

    Latest version of Abalone is 1.9.0 and it was released on 2016-05-17.

    Tags: Science Software, Molecular Modelling Software, Molecular Dynamics Software, Monte Carlo Software, Bioinformatics Software, Computational Chemistry Software
  • ICMBrowser by Molsoft LLC

    ICM-Browser is a free product of Molsoft, and provides access to structural biology data and protein families. It reads PDB or alignment files directly from online databases and provides a molecular...

    Latest version of ICM-Browser is 3.5-0 and it was released on February 21, 2007.

    Tags: Molecular Modelling Software, Computational Chemistry Software
  • MADNESS by Oak Ridge National Laboratory,Stony Brook University,Virginia Tech,Argonne National Laboratory

    MADNESS (Multiresolution Adaptive Numerical Environment for Scientific Simulation) is a high-level software environment for the solution of integral and differential equations in many dimensions...

    Tags: Numerical Software, Parallel Computing, Mathematical Software, Free Mathematics Software, Computational Chemistry Software
  • Advanced Simulation Library

    Advanced Simulation Library (ASL) is free and open-source hardware-accelerated multiphysics simulation platform. It enables users to write customized numerical solvers in C++ and deploy them on a...

    Latest version of Advanced Simulation Library is 0.1.7 and it was released on 2016-11-09.

    Tags: Computational Chemistry Software, Computeraided Engineering Software For Linux, Software Using The Gnu Agpl License, Computational Fluid Dynamics, Free Science Software, Open Source Computer Aided Engineering Applications, Articles Containing Video Clips, Gpgpu, Numerical Libraries, C Libraries
  • ADF Info by Scientific Computing & Modelling

    Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). ADF was first developed in the early...

    Latest version of ADF Info is 2017.106 and it was released on June 2017.

    Tags: Computational Chemistry Software, Molecular Modelling Software, Molecular Dynamics Software, Density Functional Theory Software
  • BigDFT by Commissariat à l'énergie atomique,Basel University

    BigDFT is a free software package for physicists and chemists, distributed under the GNU General Public License, whose main program allows the total energy, charge density, and electronic structure...

    Tags: Computational Physics, Density Functional Theory Software, Free Physics Software, Computational Chemistry Software
  • CASTEP

    CASTEP (Cambridge Serial Total Energy Package) is a commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline...

    Latest version of CASTEP is 17.2 and it was released on 2017-02-28.

    Tags: Computational Chemistry Software, Physics Software, Density Functional Theory Software
  • HORTON

    HORTON, the Helpful Open-source Research TOol for N-fermion systems, is an open-source modular quantum chemistry program written primarily in Python. It is composed of several quantum mechanical...

    Latest version of HORTON is 2.0.0 and it was released on June 11, 2015.

    Tags: Computational Chemistry Software, Density Functional Theory Software
  • Jaguar by Schrödinger Inc.

    Jaguar is an ab initio quantum chemistry package for both gas and solution phase calculations, with strength in treating metal-containing systems. It is commercial software marketed by the company...

    Tags: Computational Chemistry Software, Proprietary Commercial Software For Linux
  • Materials Studio by Accelrys, now BIOVIA

    Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational...

    Latest version of Materials Studio is 5.5.2 and it was released on {{Start date and age|2017}}.

    Tags: Simulation Software, Computational Chemistry Software
  • NWChem by Pacific Northwest National Laboratory

    NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel...

    Latest version of NWChem is 6.6 and it was released on October 20, 2015.

    Tags: Computational Chemistry Software, Free Chemistry Software, Chemistry Software For Linux
  • PSI4 by The PSI4 Project

    PSI is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing PSI, one can perform a calculation on a...

    Latest version of PSI4 is PSI4 1.1 and it was released on 2017-05-19.

    Tags: Computational Chemistry Software, Free Chemistry Software, Chemistry Software For Linux
  • Spartan by Wavefunction, Inc. & Q-Chem

    Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional...

    Latest version of Spartan is Spartan'16 and it was released on {{Start date and age|2016}}.

    Tags: Molecular Modelling Software, Computational Chemistry Software, Electronic Structure Methods, Monte Carlo Molecular Modelling Software
  • TURBOMOLE by Turbomole GmbH

    TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods. It was initially developed by the group of Prof. Reinhart Ahlrichs at the University of...

    Tags: Computational Chemistry Software