Balík: chemps2 (1.8.10-2)

[ Zdroj: 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.

Ostatné balíky súvisiace s balíkom chemps2

• dep: libc6 (>= 2.14) [amd64]

  knižnica GNU C - zdieľané knižnice
  tiež virtuálny balík poskytovaný balíkom libc6-udeb

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

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

• dep: libchemps2-3 (= 1.8.10-2)

  Spin-adapted DMRG for ab initio quantum chemistry

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

  podporná knižnica GCC

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

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

  štandardná knižnica C++ GNU v3

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

• sug: chemps2-doc

  Documentation of the libchemps2-3 package

Stiahnuť chemps2

Stiahnuť pre všetky dostupné architektúry

Architektúra	Veľkosť balíka	Nainštalovaná veľkosť	Súbory
amd64	28.8 kB	87.0 kB	[zoznam súborov]
arm64	27.2 kB	83.0 kB	[zoznam súborov]
armel	27.2 kB	78.0 kB	[zoznam súborov]
armhf	27.5 kB	70.0 kB	[zoznam súborov]
i386	30.4 kB	90.0 kB	[zoznam súborov]
mips64el	27.1 kB	89.0 kB	[zoznam súborov]
mipsel	27.2 kB	88.0 kB	[zoznam súborov]
ppc64el	29.5 kB	151.0 kB	[zoznam súborov]
s390x	27.7 kB	87.0 kB	[zoznam súborov]