Package: psi3 (3.4.0-6 and others) [debports]

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Quantum Chemical Program Suite

PSI3 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques.

It can compute energies and gradients for the following methods:

 * Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
   (including analytical hessians for RHF)
 * Closed shell Moeller-Plesset pertubation theory (MP2)
 * Complete active space SCF (CASSCF)
 * Coupled-cluster singles doubles (CCSD)
 * Coupled-cluster singles doubles with pertubative triples (CCSD(T))
   (only for unrestricted (UHF) reference wavefunctions)

Additionally, it can compute energies for the following methods:

 * Unrestricted open shell Hartree-Fock (UHF)
 * Closed/open shell Moeller-Plesset pertubation theory (MP2)
 * Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component
   scaled MP2 theory (SCS-MP2)
 * Multireference configuration-interaction (MRCI)
 * Coupled-cluster singles doubles with pertubative triples (CCSD(T))
 * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
 * Multireference coupled-cluster singles doubles (MRCCSD)
 * Closed shell and general restricted open shell equation-of-motion coupled-
   cluster singles doubles (EOM-CCSD)

Further features include:

 * Flexible, modular and customizable input format
 * Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
   MRCCSD methods
 * Internal coordinate geometry optimizer
 * Harmonic frequencies calculations
 * One-electron properties like dipole/quadrupole moments, natural orbitals,
   electrostatic potential, hyperfine coupling constants or spin density
 * Utilization of molecular point-group symmetry to increase efficiency

Other Packages Related to psi3

• dep: libblas3

  Implementações de Referências Básicas de Álgebra Linear , Biblioteca compartilhada

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6.1 (>= 2.27)

  GNU Biblioteca C: Bibliotecas compartilhadas
  also a virtual package provided by libc6.1-udeb

• dep: libgcc1 (>= 1:4.2)

  Package not available

• dep: libgfortran5 (>= 8)

  biblioteca de execução para aplicações GNU Fortran

• dep: liblapack3

  Biblioteca de rotinas de álgebra linear 3 - versão compartilhada

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libquadmath0 (>= 4.6)

  biblioteca matemática com quad-precisão do GCC

• dep: libstdc++6 (>= 5.2)

  Biblioteca C++ padrão da GNU v3

• dep: libunwind8

  biblioteca para determinar a cadeia de chamadas de um programa - execução

Download psi3

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
ia64 (unofficial port)	3.4.0-6+b1	9,476.6 kB	54,099.0 kB	[list of files]