[ Källkod: openmolcas ]
Paket: openmolcas (25.02-2 och andra)
Länkar för openmolcas
Debianresurser:
Hämta källkodspaketet openmolcas:
Ansvariga:
Externa resurser:
- Hemsida [gitlab.com]
Liknande paket:
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)
Andra paket besläktade med openmolcas
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- dep: libc6 (>= 2.33) [sparc64]
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
- dep: libc6 (>= 2.34) [amd64, riscv64]
- dep: libc6 (>= 2.38) [arm64, mips64el, ppc64, ppc64el, s390x]
- dep: libc6 (>= 2.41) [loong64]
-
- dep: libc6.1 (>= 2.38) [alpha]
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6.1-udeb
-
- dep: libcurl4 (>= 7.16.2) [sparc64]
- easy-to-use client-side URL transfer library (OpenSSL flavour)
-
- dep: libgcc-s1 (>= 3.0) [amd64, arm64]
- GCC stödbibliotek
- dep: libgcc-s1 (>= 3.4) [alpha, mips64el, ppc64, riscv64, sparc64]
- dep: libgcc-s1 (>= 3.4.2) [ppc64el]
-
- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
-
- dep: libgomp1 (>= 4.4)
- GCC OpenMP (GOMP) support library
-
- dep: libhdf5-103-1 [sparc64]
- HDF5 C runtime files - serial version
-
- dep: libhdf5-310 (>= 1.14.3) [ej sparc64]
- HDF5 C runtime files - serial version
-
- dep: libopenblas64-0
- Optimized BLAS (linear algebra) library (shared lib, 64bit, meta)
- eller libblas64.so.3
- virtuellt paket som tillhandahålls av 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)
- eller liblapack64.so.3
- virtuellt paket som tillhandahålls av liblapack64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
-
- dep: libssl3 (>= 3.0.0) [sparc64]
- Secure Sockets Layer toolkit - shared libraries
-
- dep: libsz2 (>= 1.0.6) [sparc64]
- Adaptive Entropy Coding library - SZIP
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- dep: libxc9 (>= 5.2.2)
- Library of Exchange-Correlation Functionals
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- dep: openmolcas-data (= 22.02-6) [sparc64]
- Quantum chemistry software package (data files)
- dep: openmolcas-data (= 25.02-2) [ej sparc64]
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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
-
- dep: python3-six [sparc64]
- Python 2 and 3 compatibility library
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- dep: zlib1g (>= 1:1.1.4) [sparc64]
- Kompressionsbibliotek - körtidspaket
Hämta openmolcas
| Arkitektur | Version | Paketstorlek | Installerad storlek | Filer |
|---|---|---|---|---|
| alpha (inofficiell anpassning) | 25.02-2 | 29.131,5 kbyte | 1.442.304,0 kbyte | [filförteckning] |
| amd64 | 25.02-2 | 30.796,5 kbyte | 1.441.829,0 kbyte | [filförteckning] |
| arm64 | 25.02-2 | 28.120,4 kbyte | 1.430.218,0 kbyte | [filförteckning] |
| loong64 (inofficiell anpassning) | 25.02-2 | 28.573,0 kbyte | 1.433.663,0 kbyte | [filförteckning] |
| mips64el | 25.02-2 | 28.272,9 kbyte | 1.444.245,0 kbyte | [filförteckning] |
| ppc64 (inofficiell anpassning) | 25.02-2 | 31.323,3 kbyte | 1.449.547,0 kbyte | [filförteckning] |
| ppc64el | 25.02-2 | 31.858,5 kbyte | 1.445.958,0 kbyte | [filförteckning] |
| riscv64 | 25.02-2 | 31.957,5 kbyte | 1.421.775,0 kbyte | [filförteckning] |
| s390x | 25.02-2 | 34.222,2 kbyte | 1.450.632,0 kbyte | [filförteckning] |
| sparc64 (inofficiell anpassning) | 22.02-6 | 20.382,1 kbyte | 157.868,0 kbyte | [filförteckning] |