
GAMESS
 Referenced in 39 articles
[sw03002]
 GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute ... wavefunctions include Configuration Interaction, second order perturbation Theory, and CoupledCluster approaches, as well ... modeled by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum ... various spinorbit coupling options. The Fragment Molecular Orbital method permits use of many...

VASP
 Referenced in 15 articles
[sw19550]
 electronic structure calculations and quantummechanical molecular dynamics, from first principles. VASP computes an approximate ... quasiparticles, and ACFDTRPA) and manybody perturbation theory (2ndorder MøllerPlesset) are available ... electronic charge density, and the local potential are expressed in plane wave basis sets...

SCHROED
 Referenced in 1 article
[sw10269]
 Construction of potential curves for diatomic molecular states by the IPA method. A program package ... utilizes the Inverted Perturbation Approach (IPA) method for construction of potential energy curves of $^1Sigma...

TINKER
 Referenced in 10 articles
[sw04095]
 volumes with derivatives, simple free energy perturbation facility, normal mode analysis, minimization in Cartesian, torsional ... symplectic RESPA multiple time step integration for molecular dynamics, velocity Verlet stochastic dynamics, pairwise neighbor ... methods, Elber’s reaction path algorithm, our potential smoothing and search (PSS) methods for global...

FHIaims
 Referenced in 2 articles
[sw26731]
 electron, fullpotential electronic structure code package for computational molecular and materials science (nonperiodic ... semilocal and hybrid) and manybody perturbation theory. FHIaims is particularly efficient for molecular...

ElNemo
 Referenced in 1 article
[sw22480]
 analysis and the generation of templates for molecular replacement. Normal mode analysis ... ligand binding, membrane channel opening and closure, potential movements of the ribosome, and viral capsid ... mode perturbed models are used as templates for diffraction data phasing through molecular replacement...

CGAL
 Referenced in 380 articles
[sw00118]
 The goal of the CGAL Open Source Project...

Expokit
 Referenced in 187 articles
[sw00258]
 Expokit provides a set of routines aimed at...

GAP
 Referenced in 3067 articles
[sw00320]
 GAP is a system for computational discrete algebra...

Gmsh
 Referenced in 672 articles
[sw00366]
 Gmsh is a 3D finite element grid generator...

hypre
 Referenced in 296 articles
[sw00426]
 hypre is a software library for the solution...

LAPACK
 Referenced in 1671 articles
[sw00503]
 LAPACK is written in Fortran 90 and provides...

LGO
 Referenced in 95 articles
[sw00516]
 The program system LGO serves to solve global...

LSQR
 Referenced in 385 articles
[sw00530]
 Algorithm 583: LSQR: Sparse Linear Equations and Least...

Macaulay2
 Referenced in 1821 articles
[sw00537]
 Macaulay2 is a software system devoted to supporting...

Magma
 Referenced in 3136 articles
[sw00540]
 Computer algebra system (CAS). Magma is a large...

Maple
 Referenced in 5270 articles
[sw00545]
 The result of over 30 years of cutting...

Mathematica
 Referenced in 6213 articles
[sw00554]
 Almost any workflow involves computing results, and that...

Matlab
 Referenced in 12983 articles
[sw00558]
 MATLAB® is a highlevel language and interactive...