openmolcas 19.11-5 (amd64 binary) in ubuntu groovy

 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)

Details

Package version:
19.11-5
Source:
openmolcas 19.11-5 source package in Ubuntu
Status:
Obsolete
Component:
universe
Priority:
Optional