openmolcas 19.11-5 (amd64 binary) in ubuntu groovy
The key feature of OpenMolcas is the multiconfigurat
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-
* CD/RI Coupled-cluster singles doubles with perturbative
triples (CCSD(T))
* Density Matrix Renormalization Group SCF (DMRG-SCF)
Details
- Package version:
- 19.11-5
- Status:
- Obsolete
- Component:
- universe
- Priority:
- Optional
Downloadable files
- openmolcas_19.11-5_amd64.deb (24.3 MiB)