[ 原始碼： bagel ]
套件：bagel（1.2.2-1）
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填實： libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
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- dep: libboost-regex1.67.0 (>= 1.67.0-10)
- regular expression library for C++
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- dep: libboost-serialization1.67.0
- serialization library for C++
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- dep: libboost-test1.67.0
- components for writing and executing test suites
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- dep: libc6 (>= 2.14) [amd64]
- GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6-udeb
- dep: libc6 (>= 2.17) [arm64]
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- dep: libgcc1 (>= 1:4.0) [amd64]
- GCC 支援函式庫
- dep: libgcc1 (>= 1:4.2) [arm64]
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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填實： libatlas3-base, liblapack3, libopenblas-base
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- dep: libmpich12
- Shared libraries for MPICH
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- dep: libstdc++6 (>= 6)
- GNU Standard C++ Library v3
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- dep: libxc5 (>= 3.0.0)
- Library of Exchange-Correlation Functionals