[ Zdroj: openmolcas ]
Balík: openmolcas (25.02-2)
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 (>= 2.34) [amd64, riscv64]
- knižnica GNU C - zdieľané knižnice
tiež virtuálny balík poskytovaný balíkom libc6-udeb
- dep: libc6 (>= 2.38) [nie amd64, riscv64]
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- dep: libgcc-s1 (>= 3.0) [amd64, arm64]
- podporná knižnica GCC
- dep: libgcc-s1 (>= 3.4) [riscv64]
- dep: libgcc-s1 (>= 3.4.2) [ppc64el]
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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: libhdf5-310 (>= 1.14.3)
- HDF5 C runtime files - serial version
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- dep: libopenblas64-0
- Optimized BLAS (linear algebra) library (shared lib, 64bit, meta)
- alebo libblas64.so.3
- virtuálny balík poskytovaný balíkom libblas64-3, 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)
- alebo liblapack64.so.3
- virtuálny balík poskytovaný balíkom 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 (= 25.02-2)
- 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
- väzby Pythonu pre knižnice libxml2 a libxslt
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- dep: python3-pyparsing
- alternatíva k tvorbe a spúšťaniu jednoduchých gramatík - Python 3.x
Stiahnuť openmolcas
| Architektúra | Veľkosť balíka | Nainštalovaná veľkosť | Súbory |
|---|---|---|---|
| amd64 | 30,796.5 kB | 1,441,829.0 kB | [zoznam súborov] |
| arm64 | 28,120.4 kB | 1,430,218.0 kB | [zoznam súborov] |
| ppc64el | 31,858.5 kB | 1,445,958.0 kB | [zoznam súborov] |
| riscv64 | 31,957.5 kB | 1,421,775.0 kB | [zoznam súborov] |
| s390x | 34,222.2 kB | 1,450,632.0 kB | [zoznam súborov] |