[ Source: openmolcas ]
Paketti: openmolcas (25.02-2 ja muut)
Links for openmolcas
Debian-palvelut:
Imuroi lähdekoodipaketti openmolcas:
Ylläpitäjät:
External Resources:
- Kotisivu [gitlab.com]
Samankaltaisia paketteja:
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)
Muut pakettiin openmolcas liittyvät paketit
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- dep: libc6 (>= 2.33) [sparc64]
- GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa libc6-udeb
- dep: libc6 (>= 2.34) [amd64, riscv64]
- dep: libc6 (>= 2.38) [arm64, mips64el, ppc64, ppc64el, s390x]
- dep: libc6 (>= 2.41) [loong64]
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- dep: libc6.1 (>= 2.38) [alpha]
- GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa 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:n apukirjasto
- 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) [ei sparc64]
- HDF5 C runtime files - serial version
-
- dep: libopenblas64-0
- Optimized BLAS (linear algebra) library (shared lib, 64bit, meta)
- tai libblas64.so.3
- näennäispaketti, jonka toteuttaa 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)
- tai liblapack64.so.3
- näennäispaketti, jonka toteuttaa liblapack64-3, libopenblas64-0-openmp, libopenblas64-0-pthread, libopenblas64-0-serial
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- dep: libssl3 (>= 3.0.0) [sparc64]
- Secure Sockets Layer -työkalupakki - jaetut kirjastot
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- 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) [ei sparc64]
-
- dep: python3
- interactive high-level object-oriented language (default python3 version)
-
- dep: python3-lxml
- pythonic binding for the libxml2 and libxslt libraries
-
- 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]
- pakkauskirjaston ajonaikaistiedostot
Imuroi openmolcas
| Arkkitehtuuri | Versio | Paketin koko | Koko asennettuna | Tiedostot |
|---|---|---|---|---|
| alpha (epävirallinen siirros) | 25.02-2 | 29,131.5 kt | 1,442,304.0 kt | [tiedostoluettelo] |
| amd64 | 25.02-2 | 30,796.5 kt | 1,441,829.0 kt | [tiedostoluettelo] |
| arm64 | 25.02-2 | 28,120.4 kt | 1,430,218.0 kt | [tiedostoluettelo] |
| loong64 (epävirallinen siirros) | 25.02-2 | 28,573.0 kt | 1,433,663.0 kt | [tiedostoluettelo] |
| mips64el | 25.02-2 | 28,272.9 kt | 1,444,245.0 kt | [tiedostoluettelo] |
| ppc64 (epävirallinen siirros) | 25.02-2 | 31,323.3 kt | 1,449,547.0 kt | [tiedostoluettelo] |
| ppc64el | 25.02-2 | 31,858.5 kt | 1,445,958.0 kt | [tiedostoluettelo] |
| riscv64 | 25.02-2 | 31,957.5 kt | 1,421,775.0 kt | [tiedostoluettelo] |
| s390x | 25.02-2 | 34,222.2 kt | 1,450,632.0 kt | [tiedostoluettelo] |
| sparc64 (epävirallinen siirros) | 22.02-6 | 20,382.1 kt | 157,868.0 kt | [tiedostoluettelo] |