Paket: openmolcas (21.10-1ubuntu1)
openmolcas için bağlantılar
Trisquel Kaynakları:
openmolcas Kaynak Paketini İndir:
- [openmolcas_21.10-1ubuntu1.dsc]
- [openmolcas_21.10.orig.tar.gz]
- [openmolcas_21.10-1ubuntu1.debian.tar.xz]
Geliştirici:
Original Maintainers:
- Debichem Team (Posta Arşivi)
- Michael Banck
Dış Kaynaklar:
- Ana Sayfa [gitlab.com]
Benzer paketler:
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)
openmolcas ile İlgili Diğer Paketler
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- dep: libc6 (>= 2.34)
- GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb
-
- dep: libgcc-s1 (>= 3.0) [arm64]
- GCC support library
- 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 (= 21.10-1ubuntu1)
- 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-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)
openmolcas indir
Mimari | Paket Boyutu | Kurulu Boyut | Dosyalar |
---|---|---|---|
amd64 | 25.656,9 kB | 170732 kB | [dosya listesi] |
arm64 | 25.593,6 kB | 156778 kB | [dosya listesi] |
ppc64el | 29.851,8 kB | 177204 kB | [dosya listesi] |