Paket: libchemps2-2 (1.8.5-1)
Links für libchemps2-2
Trisquel-Ressourcen:
Quellcode-Paket chemps2 herunterladen:
Betreuer:
Original Maintainers:
- Debichem Team (E-Mail-Archiv)
- Sebastian Wouters
- Michael Banck
Externe Ressourcen:
- Homepage [sebwouters.github.io]
Ähnliche Pakete:
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.
Andere Pakete mit Bezug zu libchemps2-2
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- oder libblas.so.3
- virtuelles Paket, bereitgestellt durch libatlas3-base, libblas3, libopenblas-base
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- dep: libc6 (>= 2.14) [amd64]
- GNU C Library: Shared libraries
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
- dep: libc6 (>= 2.4) [i386]
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- dep: libgcc1 (>= 1:3.3.1) [amd64]
- GCC support library
- dep: libgcc1 (>= 1:4.2) [i386]
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- dep: libgomp1 (>= 4.9)
- GCC OpenMP (GOMP) support library
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- dep: libhdf5-100
- Hierarchical Data Format 5 (HDF5) - runtime files - serial version
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- oder liblapack.so.3
- virtuelles Paket, bereitgestellt durch libatlas3-base, liblapack3, libopenblas-base
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
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- sug: chemps2-doc
- Documentation of the libchemps2-2 package
libchemps2-2 herunterladen
| Architektur | Paketgröße | Größe (installiert) | Dateien |
|---|---|---|---|
| amd64 | 504,5 kB | 1560 kB | [Liste der Dateien] |
| i386 | 473,2 kB | 1702 kB | [Liste der Dateien] |