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[ Paquet source : chemps2  ]

Paquet : libchemps2-3 (1.8.9-1build3)

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libchemps2-3

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Spin-adapted DMRG for ab initio quantum chemistry

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.

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  • sug: chemps2-doc
    Documentation of the libchemps2-3 package

Télécharger libchemps2-3

Télécharger pour toutes les architectures proposées
Architecture Taille du paquet Espace occupé une fois installé Fichiers
amd64 484,7 ko1478 ko [liste des fichiers]
armhf 394,5 ko901 ko [liste des fichiers]