Pakiet: psi4 (1:1.3.2+dfsg-5)

[ Pakiet źródłowy: 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, gradients and hessians for the following methods:

 * Restricted Hartree-Fock (RHF)

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)
 * (Orbital-Optimized) MP3 theory (OMP3/MP3)
 * Coupled-cluster singles doubles (CCSD)
 * Density-fitted coupled-cluster singles doubles (DF-CCSD) and with
   perturbative triples (DF-CCSD(T))
 * Second-order approximate coupled-cluster singles doubles (CC2)
 * 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)

Inne pakiety związane z psi4

• dep: libblas3

  Implementacje Basic Linear Algebra Reference, biblioteka współdzielona

  lub libblas.so.3

  pakiet wirtualny udostępniany przez libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34)

  Biblioteka GNU C: biblioteki współdzielone
  również pakiet wirtualny udostępniany przez libc6-udeb

• dep: libchemps2-3 (>= 1.8.7)

  Spin-adapted DMRG for ab initio quantum chemistry

• dep: libgcc-s1 (>= 3.0) [nie armel, armhf, i386, mipsel]

  Biblioteka wspomagająca GCC

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

  dep: libgcc-s1 (>= 4.2) [i386, mipsel]

• dep: libgg2 (>= 2.0.7)

  Computing gaussians on a grid

• dep: libgomp1 (>= 6)

  Biblioteka wspierająca GCC OpenMP (GOMP)

• dep: libint1

  Evaluate the integrals in modern atomic and molecular theory

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  lub liblapack.so.3

  pakiet wirtualny udostępniany przez libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libstdc++6 (>= 12)

  Standardowa biblioteka GNU C++, wersja 3

• dep: libxc9 (>= 5.0.0)

  Library of Exchange-Correlation Functionals

• dep: psi4-data (= 1:1.3.2+dfsg-5)

  Quantum Chemical Program Suite (data files)

• dep: python3

  interactive high-level object-oriented language (default python3 version)

  dep: python3 (<< 3.12)

  dep: python3 (>= 3.11~)

• dep: python3-deepdiff

  Deep Difference and search of any Python object/data

• dep: python3-networkx

  tool to create, manipulate and study complex networks (Python3)

• dep: python3-numpy

  Fast array facility to the Python 3 language

• dep: python3-pybind11

  pybind11 helper module for Python 3

• dep: python3-qcelemental

  Periodic table, physical constants, and molecule parsing for quantum chemistry

Pobieranie psi4

Pobierz dla wszystkich dostępnych architektur

Architektura	Rozmiar pakietu	Rozmiar po instalacji	Pliki
amd64	6 351,2 KiB	24 457,0 KiB	[lista plików]
arm64	5 197,0 KiB	21 599,0 KiB	[lista plików]
armel	5 531,2 KiB	22 585,0 KiB	[lista plików]
armhf	5 421,6 KiB	16 589,0 KiB	[lista plików]
i386	6 276,3 KiB	26 459,0 KiB	[lista plików]
mips64el	4 785,3 KiB	27 241,0 KiB	[lista plików]
mipsel	4 983,5 KiB	27 613,0 KiB	[lista plików]
ppc64el	5 916,8 KiB	27 042,0 KiB	[lista plików]
s390x	5 416,0 KiB	25 034,0 KiB	[lista plików]