[ 原始碼： bagel ]
套件： bagel (1.2.2-3ubuntu1)
bagel 的相關超連結
Trisquel 的資源：
下載原始碼套件 bagel：
維護者：
Original Maintainers:
- Debichem Team (郵件存檔)
- Michael Banck
- Graham Inggs
外部的資源：
- 主頁 [www.nubakery.org]
相似套件：
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.
其他與 bagel 有關的套件
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虛擬套件由這些套件提供： libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libboost-serialization1.74.0 (>= 1.74.0)
- serialization library for C++
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- dep: libc6 (>= 2.34)
- GNU C Library: Shared libraries
同時作為一個虛擬套件由這些套件提供： libc6-udeb
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- dep: libgcc-s1 (>= 4.0)
- GCC support library
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虛擬套件由這些套件提供： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libmpich12 (>= 3.4.1) [除 amd64]
- Shared libraries for MPICH
- dep: libmpich12 (>= 3.4.1-5ubuntu1) [amd64]
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- dep: libstdc++6 (>= 11)
- GNU Standard C++ Library v3
-
- dep: libxc9 (>= 5.0.0)
- Library of Exchange-Correlation Functionals