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[ 原始碼: chemps2  ]

套件: chemps2 (1.8.9-1build3)

chemps2 的相關超連結

chemps2

Trisquel 的資源:

下載原始碼套件 chemps2

維護者:

Original Maintainers:

  • Debichem Team (郵件存檔)
  • Sebastian Wouters
  • Michael Banck

外部的資源:

  • 主頁 [sebwouters.github.io]

相似套件:

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

  • 依賴
  • 推薦
  • 建議
  • dep: libc6 (>= 2.14) [amd64]
    GNU C Library: Shared libraries
    同時作為一個虛擬套件由這些套件提供: libc6-udeb
    dep: libc6 (>= 2.4) [armhf]
  • dep: libchemps2-3 (= 1.8.9-1build3)
    Spin-adapted DMRG for ab initio quantum chemistry
  • dep: libgcc-s1 (>= 3.3.1) [amd64]
    GCC support library
    dep: libgcc-s1 (>= 3.5) [armhf]
  • dep: libstdc++6 (>= 9)
    GNU Standard C++ Library v3
  • 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 24.5 kB87 kB [文件列表]
armhf 23.0 kB66 kB [文件列表]