Paket: libchemps2-dev (1.8.10-2)

[ Källkod: 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.

Märken: Software Development: Bibliotek, Role: Development Library

Andra paket besläktade med libchemps2-dev

• dep: libchemps2-3 (= 1.8.10-2)

  Spin-adapted DMRG for ab initio quantum chemistry

• sug: chemps2-doc

  Documentation of the libchemps2-3 package

Hämta libchemps2-dev

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	65,0 kbyte	489,0 kbyte	[filförteckning]
arm64	65,0 kbyte	489,0 kbyte	[filförteckning]
armel	65,1 kbyte	485,0 kbyte	[filförteckning]
armhf	65,1 kbyte	486,0 kbyte	[filförteckning]
i386	65,0 kbyte	479,0 kbyte	[filförteckning]
mips64el	65,2 kbyte	516,0 kbyte	[filförteckning]
mipsel	65,2 kbyte	499,0 kbyte	[filförteckning]
ppc64el	65,1 kbyte	489,0 kbyte	[filförteckning]
s390x	65,0 kbyte	489,0 kbyte	[filförteckning]