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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Install this software package

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Install openmolcas