How To Install Psi4 In Debian, Ubuntu, Fedora And Raspbian?

How To Install Psi4 In Debian, Ubuntu, Fedora And Raspbian?

psi4

1.1-8.add49b9git.fc29.x86_64 : An ab initio quantum chemistry package

Maintainer: Debichem Team



Section: science

Install psi4

  • Debian apt-get install psi4 Click to copy
  • Ubuntu apt-get install psi4 Click to copy
  • Fedora dnf install psi4-1 Click to copy
  • Raspbian apt-get install psi4 Click to copy

psi4-1

1.1-8.add49b9git.fc29.x86_64 : An ab initio quantum chemistry package

psi4

Quantum Chemical Program Suite

PSI4 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques. PSI4 is the parallelized successor of PSI3 and includes many state-of-the-art theoretical methods. It can compute energies and gradients for the following methods: * Restricted, unrestricted and general restricted open shell Hartree-Fock (RHF/ROHF) * Restricted, unrestricted and general restricted open shell Densitry-Functional Theory, including density-fitting (DF-DFT) * Density Cumulant Functional Theory (DCFT) * Density-fitted Moeller-Plesset perturbation theory (DF-MP2) * Density-fitted Orbital-Optimized MP2 theory (DF-OMP2) * Third order Moeller-Plesset perturbation theory (MP3) * Orbital-Optimized MP3 theory (OMP3) * Coupled-cluster singles doubles (CCSD) * Density-fitted coupled-cluster singles doubles (DF-CCSD) (only for restricted (RHF) reference wavefunctions) * Coupled-cluster singles doubles with perturbative triples (CCSD(T)) (only for unrestricted (UHF) reference wavefunctions) * Equation-of-motion coupled-cluster singles doubles (EOM-CCSD) Additionally, it can compute energies for the following methods: * Spin-component scaled MP2 theory (SCS-MP2) * Fourth order Moeller-Plesset perturbation theory (MP4) * Density-fitted symmetry-adapted perturbation theory (DF-SAPT) * Density-fitted complete active space SCF (DF-CASSCF) * Configuration-interaction singles doubles (CISD) * Full configuration-interaction (FCI) * Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD) * Closed-shell Density-fitted Coupled-cluster singles doubles with perturbative triples (DF-CCSD(T)) * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3) * Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD) * Mukherjee Multireference coupled-cluster singles doubles with perturbative triples theory (mk-MRCCSD(T)) * Second order algebraic-diagrammatic construction theory (ADC(2)) * Quadratic configuration interaction singles doubles (QCISD) * Quadratic configuration interaction singles doubles with perturbative triples (QCISD(T)) * Density Matrix Renormalization Group SCF (DMRG-SCF), CASPT2 (DMRG-CASPT2) and CI (DMRG-CI) Further features include: * Flexible, modular and customizable input format via python * Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and mk-MRCC methods * Utilization of molecular point-group symmetry to increase efficiency * Internal coordinate geometry optimizer * Harmonic frequencies calculations (via finite differences) * Potential surface scans * Counterpoise correction * One-electron properties like dipole/quadrupole moments, transition dipole moments, natural orbitals occupations or electrostatic potential * Composite methods like complete basis set extrapolation or G2/G3 * Scalar-relativistic corrections via two-component approach (X2C)

Installing psi4 command is simple. just copy one of the above commands for your operating system and paste it into terminal. This command is available for Debian, Ubuntu, Fedora and Raspbian operating systems. Once you run the command it will install the latest version of psi4 2024 package in your OS.