• 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 Coupled-Cluster approaches, as well ... modeled by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum ... various spin-orbit coupling options. The Fragment Molecular Orbital method permits use of many...
  • VASP

  • Referenced in 15 articles [sw19550]
  • electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP computes an approximate ... quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) 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...
  • FHI-aims

  • Referenced in 2 articles [sw26731]
  • electron, full-potential electronic structure code package for computational molecular and materials science (non-periodic ... semilocal and hybrid) and many-body perturbation theory. FHI-aims 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 high-level language and interactive...