[ 源代码: bagel ]
软件包: bagel (1.1.0-1)
bagel 的相关链接
Trisquel 的资源:
下载源码包 bagel:
维护者:
Original Maintainers:
- Debichem Team (Mail Archive)
- Michael Banck
- Graham Inggs
外部的资源:
- 主页 [www.nubakery.org]
相似软件包:
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.
其他与 bagel 有关的软件包
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虚包由这些包填实: libatlas3-base, libblas3, libopenblas-base
-
- dep: libboost-serialization1.65.1
- serialization library for C++
-
- dep: libc6 (>= 2.14)
- GNU C Library: Shared libraries
同时作为一个虚包由这些包填实: libc6-udeb
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- dep: libgcc1 (>= 1:4.0)
- GCC support library
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虚包由这些包填实: libatlas3-base, liblapack3, libopenblas-base
-
- dep: libmpich12
- Shared libraries for MPICH
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- dep: libstdc++6 (>= 6)
- GNU Standard C++ Library v3
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- dep: libxc4 (>= 3.0.0)
- Library of Exchange-Correlation Functionals