Skip to content
Sections
>> Trisquel >> 套件 >> nabia >> libs >> libchemps2-3
nabia  ] [  aramo  ]
[ 原始碼: chemps2  ]

套件: libchemps2-3 (1.8.9-1build3)

libchemps2-3 的相關超連結

libchemps2-3

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:

Spin-adapted DMRG for ab initio quantum chemistry

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.

其他與 libchemps2-3 有關的套件

  • 依賴
  • 推薦
  • 建議
  • sug: chemps2-doc
    Documentation of the libchemps2-3 package

下載 libchemps2-3

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 484.7 kB1478 kB [文件列表]
armhf 394.5 kB901 kB [文件列表]