[ 原始碼： openmolcas ]
套件：openmolcas（20.10-2）
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 (>= 2.29)
- 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 (>= 3.0) [arm64]
- GCC 支援函式庫
- dep: libgcc-s1 (>= 3.4) [mips64el]
- dep: libgcc-s1 (>= 3.4.2) [ppc64el]
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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: libopenblas64-0
- Optimized BLAS (linear algebra) library (shared lib, 64bit, meta)
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- dep: openmolcas-data (= 20.10-2)
- Quantum chemistry software package (data files)
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- dep: perl
- Larry Wall's Practical Extraction and Report Language
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
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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 (Python 3 interface)