openmolcas

Quantum chemistry software package

Description

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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