[ ソース: bagel ]
パッケージ: bagel (1.2.2-7)
Computational Chemistry Package
BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements.
It can compute energies and gradients for the following methods:
* Hartree-Fock (HF) * Density-Functional Theory (DFT) * Second-order Moeller-Plesset perturbation theory (MP2) * Complete active space SCF (CASSCF) * Complete active space second order perturbation theory (CASPT2) * Extended multistate CASPT2 (XMS-CASPT2)
Additionally, it can compute energies for the following methods:
* Configuration-interaction singles (CIS) * Full configuration-interaction (FCI) * Multi-state internally contracted multireference configuration-interaction (ic-MRCI) * N-electron valence-state second order perturbation theory (NEVPT2) * Active-space decomposition (ASD) for dimers and for multiple sites via density matrix renormalization group (ASD-DMRG)
BAGEL is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies.
BAGEL does not include a disk interface, so computations need to fit in memory.
その他の bagel 関連パッケージ
|
|
|
|
-
- dep: libblas3
- 基本線形代数のリファレンス実装 - 共有ライブラリ
- または libblas.so.3
- 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す: libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libboost-serialization1.83.0 (>= 1.83.0)
- serialization library for C++
-
- dep: libc6 (>= 2.35)
- 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: libgcc-s1 (>= 4.0)
- GCC 共有ライブラリ
-
- dep: liblapack3
- 線形代数ルーチンライブラリ 3 - 共有ライブラリ版
- または liblapack.so.3
- 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す: liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libmpich12 (>= 4.1.2) [amd64 以外]
- Shared libraries for MPICH
- dep: libmpich12 (>= 4.1.2-2) [amd64]
-
- dep: libstdc++6 (>= 13.1)
- GNU 標準 C++ ライブラリ v3
-
- dep: libxc9 (>= 5.0.0)
- Library of Exchange-Correlation Functionals