套件：chemps2（1.8.10-2）

[ 原始碼： 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.

其他與 chemps2 有關的套件

• dep: libc6 (>= 2.14) [amd64]

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： libc6-udeb

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

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

• dep: libchemps2-3 (= 1.8.10-2)

  Spin-adapted DMRG for ab initio quantum chemistry

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

  GCC 支援函式庫

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

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

  GNU Standard C++ Library v3

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

• sug: chemps2-doc

  Documentation of the libchemps2-3 package

下載 chemps2

下載可用於所有硬體架構的

硬體架構	套件大小	安裝後大小	檔案
amd64	28。8 kB	87。0 kB	[檔案列表]
arm64	27。2 kB	83。0 kB	[檔案列表]
armel	27。2 kB	78。0 kB	[檔案列表]
armhf	27。5 kB	70。0 kB	[檔案列表]
i386	30。4 kB	90。0 kB	[檔案列表]
mips64el	27。1 kB	89。0 kB	[檔案列表]
mipsel	27。2 kB	88。0 kB	[檔案列表]
ppc64el	29。5 kB	151。0 kB	[檔案列表]
s390x	27。7 kB	87。0 kB	[檔案列表]