Пакунок: psi3 (3.4.0-6 and others)

[ Source: psicode  ]

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

Tags: Field: Chemistry, Physics, Implemented in: implemented-in::c++, interface::commandline, Role: Program, Наука: science::calculation, scope::suite, Purpose: Calculating

Інші пакунки пов'язані з psi3

• dep: libblas3

  Реалізації основних підпрограм лінійної алгебри (колективна бібліотека)

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.4)

  Бібліотека GNU C: спільні бібліотеки
  also a virtual package provided by libc6-udeb

• dep: libgcc1 (>= 1:4.2)

  Пакунок недоступний

• dep: libgfortran5 (>= 8)

  Виконавча бібліотека для застосунків GNU Fortran

• dep: liblapack3

  Бібліотека підпрограм лінійної алгебри вер. 3 — колективна версія

  or liblapack.so.3

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

• dep: libquadmath0 (>= 4.6)

  Математична бібліотека з чотирикратною точністю для GCC

• dep: libstdc++6 (>= 5.2)

  Стандартна бібліотека C++ GNU, версії 3

Завантажити psi3

Завантаження для всіх доступних архітектур

Архітектура	Версія	Розмір пакунка	Розмір після встановлення	Файли
i386	3.4.0-6+b3	5,271.9 kB	29,828.0 kB	[список файлів]