パッケージ: chemps2 (1.8.12-1 など)
chemps2 に関するリンク
Debian の資源:
chemps2 ソースパッケージをダウンロード:
メンテナ:
外部の資源:
- ホームページ [sebwouters.github.io]
類似のパッケージ:
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.
その他の chemps2 関連パッケージ
|
|
|
|
-
- dep: libc6 (>= 2.34)
- GNU C ライブラリ: 共有ライブラリ
以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
-
- dep: libchemps2-3 (= 1.8.12-1+b1)
- Spin-adapted DMRG for ab initio quantum chemistry
-
- dep: libgcc-s1 (>= 3.3.1)
- GCC 共有ライブラリ
-
- dep: libstdc++6 (>= 9)
- GNU 標準 C++ ライブラリ v3
-
- sug: chemps2-doc
- Documentation of the libchemps2-3 package