DFT Basis Sets & Programs

• Many programs do both periodic and non-periodic calculations, so these are not categorized.

• Many also do molecular dynamics, but for the more traditional dynamics programs, see the page on Molecular Dynamics and QM-MM Programs

DFT Basis Sets

Basis Set Exchange (BSE)

http://www.basissetexchange.org/

DFT Programs

ABINIT

https://www.abinit.org/

ACE-Molecule

https://gitlab.com/aceteam.kaist/ACE-Molecule/-/wikis/home

Bagel

https://nubakery.org/quickstart/how_to_run_bagel.html

BerkeleyGW

https://berkeleygw.org/

BigDFT

http://bigdft.org/Wiki/index.php?title=BigDFT_manual

CASTEP

http://www.castep.org/CASTEP/Documentation

CCP5

http://www.ccp5.ac.uk/software

COLUMBUS

https://www.univie.ac.at/columbus/

CP2K

https://www.cp2k.org/

DALTON

http://forum.daltonprogram.org/

deMon2K

http://demon-software.com/public_html/index.html

DIRAC

http://www.diracprogram.org/doc/release-17/

DL_POLY

https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx

FHL-aims

https://aimsclub.fhi-berlin.mpg.de/

GAMESS

https://www.msg.chem.iastate.edu/gamess/

Gaussian

https://gaussian.com/

Lobster

http://schmeling.ac.rwth-aachen.de/cohp/index.php?menuID=6

MOLCAS

https://www.molcas.org/documentation/manual/node4.html

Molpro

https://www.molpro.net/

Newton-X

https://www.univie.ac.at/newtonx/example.html

NWChem

https://nwchemgit.github.io/

Octopus

https://octopus-code.org/wiki/Main_Page

OpenMX

www.openmx-square.org/

Orca

https://sites.google.com/site/orcainputlibrary/

Parsec

http://real-space.org/

Q-Chem

https://manual.q-chem.com/5.2/

Quantum Espresso

https://www.quantum-espresso.org/

https://www.quantum-espresso.org/Doc/user_guide.pdf ;

https://www.quantum-espresso.org/resources/users-manual

RICC2

https://www.theochem.rub.de/~christof.haettig/webpage/researchtopics/ricc2_code.html

SCM Suites

https://www.scm.com/

Amsterdam Density Functional (ADF), part of SCM

https://www.scm.com/doc/ADF/Input/Input.html

SHARC

https://sharc-md.org/

Siesta

Version 4.1-b3: https://siesta-project.github.io/bsc2017/siesta-4.1.pdf

Siesta 4.1-b4: https://launchpadlibrarian.net/396402638/siesta.pdf

Notes: the latest versions of Siesta (4.1-b4) includes the Transiesta manual with the program built into Siesta.

Tinker

https://dasher.wustl.edu/tinker/

Turbomole

https://www.turbomole.org/

VASP

https://cms.mpi.univie.ac.at/vasp/vasp/vasp.html

https://www.vasp.at/wiki/index.php/The_VASP_Manual

Notes: the VASP manual is entirely online, and available at several sources. Its vast and requires time to study the flags/keywords.