[ Bron: openmolcas ]
Pakket: openmolcas (25.02-2 en anderen)
Verwijzigingen voor openmolcas
Debian bronnen:
Het bronpakket openmolcas downloaden:
Beheerders:
Externe bronnen:
- Homepage [gitlab.com]
Vergelijkbare pakketten:
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)
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- dep: libopenblas64-0
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- dep: libxc9 (>= 5.2.2)
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- dep: openmolcas-data (= 22.02-6) [sparc64]
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- dep: openmolcas-data (= 25.02-2) [niet sparc64]
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openmolcas downloaden
| Platform | Versie | Pakketgrootte | Geïnstalleerde grootte | Bestanden |
|---|---|---|---|---|
| alpha (unofficial port) | 25.02-2 | 29.131,5 kB | 1.442.304,0 kB | [overzicht] |
| amd64 | 25.02-2 | 30.796,5 kB | 1.441.829,0 kB | [overzicht] |
| arm64 | 25.02-2 | 28.120,4 kB | 1.430.218,0 kB | [overzicht] |
| loong64 (unofficial port) | 25.02-2 | 28.573,0 kB | 1.433.663,0 kB | [overzicht] |
| mips64el | 25.02-2 | 28.272,9 kB | 1.444.245,0 kB | [overzicht] |
| ppc64 (unofficial port) | 25.02-2 | 31.323,3 kB | 1.449.547,0 kB | [overzicht] |
| ppc64el | 25.02-2 | 31.858,5 kB | 1.445.958,0 kB | [overzicht] |
| riscv64 | 25.02-2 | 31.957,5 kB | 1.421.775,0 kB | [overzicht] |
| s390x | 25.02-2 | 34.222,2 kB | 1.450.632,0 kB | [overzicht] |
| sparc64 (unofficial port) | 22.02-6 | 20.382,1 kB | 157.868,0 kB | [overzicht] |