Paket: chemps2 (1.8.10-2)

[ Källkod: 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.

Andra paket besläktade med chemps2

• dep: libc6 (>= 2.14) [amd64]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

  dep: libc6 (>= 2.17) [arm64, ppc64el]

  dep: libc6 (>= 2.4) [ej amd64, arm64, ppc64el]

• dep: libchemps2-3 (= 1.8.10-2)

  Spin-adapted DMRG for ab initio quantum chemistry

• dep: libgcc-s1 (>= 3.3.1) [ej armel, armhf]

  GCC stödbibliotek

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

• dep: libstdc++6 (>= 5.2) [armel, armhf]

  GNU standardbibliotek v3 för C++

  dep: libstdc++6 (>= 9) [ej armel, armhf]

• sug: chemps2-doc

  Documentation of the libchemps2-3 package

Hämta chemps2

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	28,8 kbyte	87,0 kbyte	[filförteckning]
arm64	27,2 kbyte	83,0 kbyte	[filförteckning]
armel	27,2 kbyte	78,0 kbyte	[filförteckning]
armhf	27,5 kbyte	70,0 kbyte	[filförteckning]
i386	30,4 kbyte	90,0 kbyte	[filförteckning]
mips64el	27,1 kbyte	89,0 kbyte	[filförteckning]
mipsel	27,2 kbyte	88,0 kbyte	[filförteckning]
ppc64el	29,5 kbyte	151,0 kbyte	[filförteckning]
s390x	27,7 kbyte	87,0 kbyte	[filförteckning]