UQUANTCHEM

UQUANTCHEM

Click on the link below to download the SCAILD code.

Click on the link below to download the uquantchem code

DOWNLOAD

UQUANTCHEM V.35

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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)



DOWNLOAD V.35

DOWNLOAD

UQUANTCHEM V.35

DOWNLOAD

UQUANTCHEM V.35

DOWNLOAD

UQUANTCHEM V.35

DOWNLOAD

UQUANTCHEM V.35

DOWNLOAD

UQUANTCHEM V.35


OSX-BINARY


CYGWIN-GFORT-BINARY


WINDOWS-7 (64-bit)


WINDOWS-7 (32-bit)

Click to download source code

Click to download OSX binary

Click to download CYGVIN binary

Click to download WINDOWS binaries


MANUAL V.35