On this page we collect references to our resources, documentation and resources on other sites. All these data are very helpful for everybody who wants to learn practical quantum chemistry.

GAMESS distribution

• Firefly (PC GAMESS) main page
• Firefly full manual with theoretical comments
• Firefly INPUT reference (red text — is Firefly-specific. black text — is common for both US- and PC-).
• GAMESS US main page
• GAMESS-US INPUT reference (version of 2014 Dec)

BASIS sets description and downloads

• Basic classification of basis sets and Gaussian-type functions (theory)
• Counting basis functions («Introduction to basis sets» at lab site of Prof. Ephraim Eliav)
• Basis sets implemented in Gaussian and refs. (from Gaussian manual)
• General BASIS SET and Effective Core Potential (ECP) catalog: EMSL Basis Set Exchange. Use GAMESS-US type for basis set downloads.
• Stuttgart/Cologne ECP with relativistic correction
• Dunning (cc-pVDZ et al.) and Ahlrichs (TZVP et al.) basis set libraries for FireFly.
• Extract from Granovsky manual about spherical- and cartesian-designed basis sets.

Visualization and construction

• OpenBabel and openbabel-python are custom *nix packages in you *nix distribution.  Main page of openbabel project.
• GabEdit is a powerfull package for ab initio visualization.
• wxMacMolPlt — draws orbitals and knows about non-C1 symmetry.
• MOLDEN — is nightmare old-style program but it has the best Z-matrix editor (out of concurence).

ERG group wrote some articles about visualization:

• Visualization of orbitals and Fukui function with Firefly+PyMOL
• Visualize partial charges (or other atomic info) with PyMOL

Other material

• Basis set guide about spherical/cartesian function types (cut and edit from Granovsky manual)
• Calculating charges with Firefly+RESP
• Some hacks: GAMESS restarts, usage of Z-matricies etc.
• Scanning PES in internal coordinates with Firefly
• Select UHF, ROHF or RHF?
• Potential energy surface scanner