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Пакет: chemps2 (1.8.5-1)

Връзки за chemps2

chemps2

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Executable to call libchemps2-2 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.

Други пакети, свързани с chemps2

  • зависимости
  • препоръчани
  • предложени
  • dep: libc6 (>= 2.14) [amd64]
    GNU C Library: Shared libraries
    също и виртуален пакет, предлаган от libc6-udeb
    dep: libc6 (>= 2.4) [i386]
  • dep: libchemps2-2 (= 1.8.5-1)
    Spin-adapted DMRG for ab initio quantum chemistry
  • dep: libgcc1 (>= 1:3.3.1)
    GCC support library
  • dep: libstdc++6 (>= 5.2)
    GNU Standard C++ Library v3
  • sug: chemps2-doc
    Documentation of the libchemps2-2 package

Изтегляне на chemps2

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Архитектура Големина на пакета Големина след инсталиране Файлове
amd64 24,4 кБ82 кБ [списък на файловете]
i386 25,0 кБ81 кБ [списък на файловете]