[ Source: openmolcas ]
Package: openmolcas (22.10-1)
Links for openmolcas
Debian Resources:
Download Source Package openmolcas:
Maintainers:
External Resources:
- Homepage [gitlab.com]
Similar packages:
Kvantekemi
Nøglefunktionerne i OpenMolcas er den flerkonfigurationsmæssige fremgangsmåde til den elektroniske struktur.
Kan beregne energier, gradienter og hessianer for de følgende metoder:
* Hartree-Fock SCF (HF) * Complete active space SCF (CASSCF)
Kan beregne energier og gradienter for de følgende metoder:
* Hartree-Fock (HF) * Density-Functional Theory (DFT) * Second-order Moeller-Plesset perturbation theory (MP2) * Complete and restricted active space SCF (CASSCF/RASSCF)
Derudover kan der beregnes energier for de følgende metoder:
* 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: libxc9 (>= 5.2.2)
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- dep: openmolcas-data (= 22.10-1)
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Download openmolcas
Architecture | Package Size | Installed Size | Files |
---|---|---|---|
amd64 | 24,213.9 kB | 164,687.0 kB | [list of files] |
arm64 | 21,900.5 kB | 154,402.0 kB | [list of files] |
mips64el | 22,023.7 kB | 169,573.0 kB | [list of files] |
ppc64el | 24,459.2 kB | 169,571.0 kB | [list of files] |
s390x | 22,089.8 kB | 166,208.0 kB | [list of files] |