全部搜索项
buster  ] [  bullseye  ] [  bookworm  ] [  sid  ]
[ 源代码: chemps2  ]

软件包:libchemps2-3(1.8.10-2)

libchemps2-3 的相关链接

Screenshot

Debian 的资源:

下载源码包 chemps2

维护小组:

外部的资源:

相似软件包:

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.

其他与 libchemps2-3 有关的软件包

  • 依赖
  • 推荐
  • 建议
  • 增强

下载 libchemps2-3

下载可用于所有硬件架构的
硬件架构 软件包大小 安装后大小 文件
amd64 492.6 kB1,518.0 kB [文件列表]
arm64 419.3 kB1,321.0 kB [文件列表]
armel 383.2 kB1,309.0 kB [文件列表]
armhf 392.4 kB925.0 kB [文件列表]
i386 464.5 kB1,641.0 kB [文件列表]
mips64el 405.3 kB1,526.0 kB [文件列表]
mipsel 411.6 kB1,533.0 kB [文件列表]
ppc64el 500.6 kB1,694.0 kB [文件列表]
s390x 442.7 kB1,557.0 kB [文件列表]