OS/2 Specific Note: large files support
Linux Specific Note: output files
Command Line Options
Firefly input preprocessing sample. Note you should run it using firefly -i Mn-QDPT-sex.inp command.
64-bit processing support
Fast Matrix diagonalization and Inversion
Spherical Basis Functions
Fast Two-electron Integral Code
Additional comments on Two-electron Integral code selection
Quantum Fast Multipole Method
Density Functional Theory
Additional documentation on DFT and DFT-D for Firefly version 8.0.0 and onwards. Our big thanks to Thom and Luca!
Configuration Interaction Singles
Time-dependent Hartree-Fock
Time-dependent DFT
Guidelines for large-scale CI, Multi-Configuration SCF, and QDPT
State-specific gradients for state-averaged MCSCF and MCSCF state tracking
Multi-Configuration Quasi-Degenerate Perturbation Theory
Extended Multi-Configuration Quasi-Degenerate Perturbation Theory (XMCQDPT)
Extended Multi-Configuration Quasi-Degenerate Perturbation Theory - overview, how-to's, hints, and best practices
Locating Conical Intersections and Interstate Crossings with Firefly
New MP2 gradient code documentation
Additional documentation on Moller-Plesset perturbation theory Our big thanks to Thom and Luca!
Firefly version 8.0.0 and onwards numerical gradient code documentation
Potential Energy Surface scans
Natural Transition Orbitals
Firefly' NBO code
Cube Files
Multicore, SMP and HTT support
Documentation on the Firefly version 8.0.0 and onwards XP and extended XP parallel execution modes
P2P Parallel Mode Communication Interface, Dynamic Load Balancing, and large-scale MP2 Energy code
Parallel Linux Instructions: list of supported MPI implementations
Parallel Linux Instructions: MPICH
Parallel Linux Instructions: LAM/MPI
Parallel Linux Instructions: OpenMPI
Parallel Windows Instructions: read this first!
Parallel Windows Instructions: NT-MPICH-SMP
Parallel Windows Instructions: NT-MPICH
Parallel Windows Instructions: MPICH.NT
Parallel Windows Instructions: WMPI v. 1.3
Interesting observations by one of the PC GAMESS users on I/O optimization for some types of jobs