GAMESS-UK

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  • Document quality 2 ★★☆

An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, many-body perturbation, configuration interaction theories, and so on. This application is free only for academic use in United Kingdom. Although it histrically shares core programs with GAMESS-US, different functions have been added in later development.

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Molcas

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  • Document quality 3 ★★★

An application for ab initio quantum chemical calculation. This application can calculate ground states and excited states of molecules by the SCF/DFT, the CASSCF/RASSCF, and the CASPT2/RASPT2 method. It is architected especially for obtaining potential energy surfaces of excited states, and maintains high-speed, high-accuracy, and robust open codes.

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ADF

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  • Document quality 3 ★★★

Payware for quantum chemical calculation based on the density functional theory. This application supports relativistic effects needed in treatment of transition-metal complexes and heavy elements, and can also treat effect of solvents with the method of COSMO and 3D-RISM. In addition to ordinal optical spectra, it can evaluate various spectra data such as NMR, atomic vibration, electron spin resonance, and nuclear quadrupole resonance (NQR).

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Q-Chem

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  • Document quality 2 ★★☆

An application for ab initio quantum chemical calculation. This application can calculate molecular structures, chemical reactivity, frequency analysis, electron spectrum, and NMR spectrum with high accuracy. It implements the density functional theory, the Hartree-Fock(HF) method as well as recently developed methods such as the post-HF correlation method. It also has GUI for molecular modeling and a tool for preparation of input files.

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Gaussian

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  • Document quality 3 ★★★

Standard payware for ab-initio quantum chemical calculation. This package performs electronic-state simulation of molecules by various quantum chemical theory such as Hartree-Fock theory, density functional theory, configuration interaction theory, etc. This package can perform structure optimization, calculation of transition states, evaluation of optical responses with high speed, and have many users in the world.

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Molpro

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  • Document quality 2 ★★☆

Payware for first-principles quantum chemical calculation. This application performs molecular orbital calculation based on Hartree-Fock approximation, density functional method, and post-HF methods such as MP, f12, multi-configuration SCF, and coupled cluster method. It also implements calculation by path-integral instanton, quantum Monte Carlo, and density-matrix renormalization group method.

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TURBOMOLE

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  • Document quality 2 ★★☆

Payware for the ab-initio quantum chemical calculation. This application preforms high-speed electronic structure calculation by introducing the RI approximation, and evaluates not only ground states but also excited states by various methods such as full RPA, TDDFT, CIS(D), CC2, ADC(2). It can also be used for evaluation of spectra data of infrared(IR), visible(Vis)/ultraviolet(UV), Raman, and circular dichroism spectroscopy.

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Jaguar

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  • Document quality 2 ★★☆

Payware for ab initio quantum chemical calculation. This application performs high-speed quantum chemical calculation based on the density functional, Hartree-Fock theory, and MP2 theories. It can perform structure optimization, spectrum analysis, evaluation of acid dissociation constants, and so on. It can treat excited states by using TDDFT and CIS. Maestro, an application for visualization produced by the same developer, provides a useful interface for Jaguar.

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NTChem

  • Level of openness 1 ★☆☆
  • Document quality 2 ★★☆

An application for molecular science simulation. This application covers not only traditional simulation methods implemented in existing applications but also a number of novel methods for quantum chemical calculation. It can perform ab-initio electronic state calculation for a few thousands atoms/molecules as well as trace calculation of transition states in chemical reaction for a few hundreds atoms/molecules. It can also perform high-efficient massively parallel computing on large-scale parallel computers such as the K-computer.

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ABINIT-MP

  • Level of openness 2 ★★☆
  • Document quality 2 ★★☆

An application for quantum chemical calculation based on the fragment molecular orbital (FMO) method. This application can perform fast quantum chemical calculation of large molecules such as biopolymers, and includes graphical user interface (GUI) to help input-data preparation and analysis of simulation results. It also supports parallel computing from small clusters to massive parallel computers such as the K-computer.

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