Dirac program is a tools to make full-electronic relativistic calculation using the Dirac's Equation

Official page:  www.diracprogram.org/doku.php

Download page: zenodo.org/record/6010450

Information about keywords and tutorials, in these pages: 

www.diracprogram.org/doc/release-22/

www.diracprogram.org/doc/master/manual/index.html

If you want your jobs to run faster in the queue

#SBATCH -A mendoza_q

#SBATCH --exclude=amr-163,amr-178,amr-179

this should submit to our queue, exclude your buyin nodes and flip the jobs to run in the general partition, avoiding incurring cpu.

Install Instruction

Steps of installation can find: http://www.diracprogram.org/doc/master/installation/general.html

Parallel installation with openmpi 

./setup --mpi --fc=mpif90 --cc=mpicc --cxx=mpicxx

Configuration sequential with intel and parallel mkl

./setup --fc=ifort --cc=icc --cxx=icpc --mkl=parallel

It's possible get Dirac with 64 bits, add the parameter --int64 

Dirac-Hartree-Dock Calculation 

It's necessary the .inp and .mol files. The .inp file has the specifications about calculation while .mol has the information of molecule system (to see more information about *SCF section, visit www.diracprogram.org/doc/master/manual/wave_function/scf.html)

Post-Dirac-Hartree-Fock Calculation

• DFT calculation: the basic inputs are (Hamiltonian section information in www.diracprogram.org/doc/master/manual/hamiltonian.html#hamiltonian):

Information about DFT, consult the following pages:

*DFT: www.diracprogram.org/doc/master/manual/dft.html

*Functionals: www.diracprogram.org/doc/master/manual/dftcfun.html

• MP2 Calculations