[ 原始碼： openmolcas ]
套件：openmolcas（22.10-1）
Quantum chemistry software package
The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
It can compute energies, gradients and hessians for the following methods:
* Hartree-Fock SCF (HF) * Complete active space SCF (CASSCF)
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 and restricted active space SCF (CASSCF/RASSCF)
Additionally, it can compute energies for the following methods:
* Closed shell Moeller-Plesset perturbation theory (MP2) * Complete active space second order perturbation theory (CASPT2) * Coupled-cluster singles doubles (CCSD), optionally wihth Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI) * CD/RI Coupled-cluster singles doubles with perturbative triples (CCSD(T)) * Density Matrix Renormalization Group SCF (DMRG-SCF)
其他與 openmolcas 有關的套件
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- dep: libc6 (>= 2.34)
- 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
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- dep: libgcc-s1 (>= 3.4.2)
- GCC 支援函式庫
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- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
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- dep: libgomp1 (>= 4.4)
- GCC OpenMP (GOMP) support library
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- dep: libhdf5-103-1
- HDF5 C runtime files - serial version
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- dep: libopenblas64-0
- Optimized BLAS (linear algebra) library (shared lib, 64bit, meta)
- 或者 libblas64.so.3
- 本虛擬套件由這些套件填實： libblas64-3, libblis64-4-openmp, libblis64-4-pthread, libblis64-4-serial, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
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- dep: libopenblas64-0
- Optimized BLAS (linear algebra) library (shared lib, 64bit, meta)
- 或者 liblapack64.so.3
- 本虛擬套件由這些套件填實： liblapack64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
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- dep: libxc9 (>= 5.2.2)
- Library of Exchange-Correlation Functionals
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- dep: openmolcas-data (= 22.10-1)
- Quantum chemistry software package (data files)
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
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- dep: python3-lxml
- pythonic binding for the libxml2 and libxslt libraries
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- dep: python3-pyparsing
- alternative to creating and executing simple grammars - Python 3.x
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- dep: python3-six
- Python 2 and 3 compatibility library