(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)
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:
The UQUANTCHEM program can be obtained free of charge by clicking on the download button below, or through Github
Unfortunately there is for the moment no guarantee that the program is free from bugs, thus be vigilant and always question weather your results seem physically sound or not.
Please cite the above article if you are going to publish results obtained with the uquantchem code.