[ Source: openmolcas ]
Package: openmolcas (25.02-2 and others)
Links for openmolcas
Debian Resources:
Download Source Package openmolcas:
Maintainers:
External Resources:
- Homepage [gitlab.com]
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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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Download openmolcas
| Architecture | Version | Package Size | Installed Size | Files |
|---|---|---|---|---|
| alpha (unofficial port) | 25.02-2 | 29,131.5 kB | 1,442,304.0 kB | [list of files] |
| amd64 | 25.02-2 | 30,796.5 kB | 1,441,829.0 kB | [list of files] |
| arm64 | 25.02-2 | 28,120.4 kB | 1,430,218.0 kB | [list of files] |
| loong64 (unofficial port) | 25.02-2 | 28,573.0 kB | 1,433,663.0 kB | [list of files] |
| mips64el | 25.02-2 | 28,272.9 kB | 1,444,245.0 kB | [list of files] |
| ppc64 (unofficial port) | 25.02-2 | 31,323.3 kB | 1,449,547.0 kB | [list of files] |
| ppc64el | 25.02-2 | 31,858.5 kB | 1,445,958.0 kB | [list of files] |
| riscv64 | 25.02-2 | 31,957.5 kB | 1,421,775.0 kB | [list of files] |
| s390x | 25.02-2 | 34,222.2 kB | 1,450,632.0 kB | [list of files] |
| sparc64 (unofficial port) | 22.02-6 | 20,382.1 kB | 157,868.0 kB | [list of files] |