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[ 原始碼: chemps2  ]

套件:chemps2(1.8.10-2)

chemps2 的相關連結

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下載原始碼套件 chemps2

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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.

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硬體架構 套件大小 安裝後大小 檔案
amd64 28。8 kB87。0 kB [檔案列表]
arm64 27。2 kB83。0 kB [檔案列表]
armel 27。2 kB78。0 kB [檔案列表]
armhf 27。5 kB70。0 kB [檔案列表]
i386 30。4 kB90。0 kB [檔案列表]
mips64el 27。1 kB89。0 kB [檔案列表]
mipsel 27。2 kB88。0 kB [檔案列表]
ppc64el 29。5 kB151。0 kB [檔案列表]
s390x 27。7 kB87。0 kB [檔案列表]