Paquet : libchemps2-dev (1.8.10-2)

[ Paquet source : chemps2  ]

C++ headers, static library, and symlink for libchemps2-3

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 C++ headers, static library, and symlink for libchemps2.

Étiquettes: Développement de logiciel: Bibliothèques, Rôle: Bibliothèque de programmation

Autres paquets associés à libchemps2-dev

• dep: libchemps2-3 (= 1.8.10-2)

  Spin-adapted DMRG for ab initio quantum chemistry

• sug: chemps2-doc

  documentation pour le paquet libchemps2-3

Télécharger libchemps2-dev

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Architecture	Taille du paquet	Espace occupé une fois installé	Fichiers
amd64	65,0 ko	489,0 ko	[liste des fichiers]
arm64	65,0 ko	489,0 ko	[liste des fichiers]
armel	65,1 ko	485,0 ko	[liste des fichiers]
armhf	65,1 ko	486,0 ko	[liste des fichiers]
i386	65,0 ko	479,0 ko	[liste des fichiers]
mips64el	65,2 ko	516,0 ko	[liste des fichiers]
mipsel	65,2 ko	499,0 ko	[liste des fichiers]
ppc64el	65,1 ko	489,0 ko	[liste des fichiers]
s390x	65,0 ko	489,0 ko	[liste des fichiers]