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Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1.
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Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. [1] It is commercial software marketed by the company Schrödinger . The program was originated in research groups of Richard Friesner and William Goddard and was initially called PS-GVB (referring to the so-called ...
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
Molecule builder-editor for Windows, Linux, Unix, and macOS. All source code is licensed under the GNU General Public License (GPL) version 2. Supported languages include: Chinese , English , French , German , Italian , Russian , Spanish , and Polish .
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 (60-70% of the code), especially in platform-specific parts (memory allocation, disk input/output, network), mathematic functions (e.g., matrix operations), and quantum chemistry methods (such as ...
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The Tinker package is based on several related codes: (a) the canonical Tinker, version 8, (b) the Tinker9 package as a direct extension of canonical Tinker to GPU systems, (c) the Tinker-HP package for massively parallel MPI applications on hybrid CPU and GPU-based systems, (d) Tinker-FFE for visualization of Tinker calculations via a Java-based graphical interface, and (e) the Tinker-OpenMM ...