Paketti: chemps2 (1.8.9-1 ja muut)

[ Source: chemps2  ]

Executable to call libchemps2-3 from the command line

chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space.

For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals.

When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.

This package installs the executable which parses Hamiltonians in fcidump format, performs DMRG-SCF and DMRG-CASPT2 calculations as specified by the user.

Muut pakettiin chemps2 liittyvät paketit

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  tai libblas.so.3

  näennäispaketti, jonka toteuttaa libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base

• dep: libc6 (>= 2.14)

  GNU-C-kirjasto: jaetut kirjastot
  myös näennäispaketti, jonka toteuttaa libc6-udeb

• dep: libchemps2-3 (= 1.8.9-1+b2)

  Spin-adapted DMRG for ab initio quantum chemistry

• dep: libgcc1 (>= 1:3.3.1)

  GCC:n apukirjasto

• dep: libgomp1 (>= 4.2.1)

  GCC OpenMP (GOMP) support library

• dep: libhdf5-103

  Hierarchical Data Format 5 (HDF5) - runtime files - serial version

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  tai liblapack.so.3

  näennäispaketti, jonka toteuttaa libatlas3-base, liblapack3, libopenblas-base

• dep: libstdc++6 (>= 5.2)

  GNU standardi C++ -kirjasto, versio 3

• dep: libsz2

  Adaptive Entropy Coding library - SZIP

• dep: zlib1g (>= 1:1.1.4)

  pakkauskirjaston ajonaikaistiedostot

• sug: chemps2-doc

  Documentation of the libchemps2-3 package

Imuroi chemps2

Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Versio	Paketin koko	Koko asennettuna	Tiedostot
amd64	1.8.9-1+b2	28.8 kt	87.0 kt	[tiedostoluettelo]