UQUANTCHEM

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MANUAL

The Uppsala Quantum Chemistry (uquantchem) package is a program designed to solve the non-relativistic Schrödinger equation for atoms and molecules using gaussian basis sets. The program has been written in

Fortran 90 by Petros Souvatzis and for the moment the following capabilities have been implemented:

     (1)       Unrestricted Hartree Fock (URHF)

     (2)       Restricted Hartree Fock (RHF)

     (3)       Configuration Interaction calculations including Singles and Doubles (CISD)

     (4)       Möller-Plesset manybody perturbation calculations to 2:nd order (MP2)

     (5)       Diffusion Quantum Monte Carlo (DQMC)

     (6)       Variational Quantum Monte Carlo (VMC)

     (7)       Density Functional Theory (DFT) calculations

     (8)       Time Dependent Density Functional Theory (TDDFT) calculations

     (9)       Extended Lagrangian Born-Oppenheimer Molecular Dynamics (XL-BOMD)

     (10)     Fast First Principles Molecular Dynamics (Fast-QMMD)

     (11)     OPENMP and MPI parallelization

     (12)     Resolution of the Identity approximation (RI-approximation)

Click to download source code