[ Zdroj: openmolcas ]
Balík: openmolcas (20.10-2)
Odkazy pre openmolcas
Zdroje Debian:
Stiahnuť zdrojový balík openmolcas:
Správcovia:
Externé zdroje:
- Domovská stránka [gitlab.com]
Podobné balíky:
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)
Ostatné balíky súvisiace s balíkom openmolcas
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- dep: libc6 (>= 2.29)
- knižnica GNU C - zdieľané knižnice
tiež virtuálny balík poskytovaný balíkom libc6-udeb
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- dep: libgcc-s1 (>= 3.4.2)
- podporná knižnica GCC
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- dep: libgfortran5 (>= 10)
- zdieľaná knižnica pre aplikácie GNU Fortran
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- dep: libgomp1 (>= 4.4)
- podporná knižnica GCC OpenMP (GOMP)
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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
- Practical Extraction and Report Language od Larryho Walla
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- dep: python3
- interactive high-level object-oriented language (default python3 version)
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- dep: python3-pyparsing
- alternatíva k tvorbe a spúšťaniu jednoduchých gramatík - Python 3.x
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- dep: python3-six
- knižnica na kompatibilitu Pythonu 2 a 3 (rozhranie Python 3)
Stiahnuť openmolcas
Architektúra | Veľkosť balíka | Nainštalovaná veľkosť | Súbory |
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ppc64el | 25,855.4 kB | 167,216.0 kB | [zoznam súborov] |