Firefly, formerly named PC GAMESS, is an
ab initio
( ) is a Latin term meaning "from the beginning" and is derived from the Latin ("from") + , ablative singular of ("beginning").
Etymology
, from Latin, literally "from the beginning", from ablative case of "entrance", "beginning", related t ...
computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of mol ...
program for
Intel
Intel Corporation is an American multinational corporation and technology company headquartered in Santa Clara, California, and Delaware General Corporation Law, incorporated in Delaware. Intel designs, manufactures, and sells computer compo ...
-compatible
x86
x86 (also known as 80x86 or the 8086 family) is a family of complex instruction set computer (CISC) instruction set architectures initially developed by Intel, based on the 8086 microprocessor and its 8-bit-external-bus variant, the 8088. Th ...
,
x86-64
x86-64 (also known as x64, x86_64, AMD64, and Intel 64) is a 64-bit extension of the x86 instruction set architecture, instruction set. It was announced in 1999 and first available in the AMD Opteron family in 2003. It introduces two new ope ...
processors based on
GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-specific parts (
memory allocation
Memory management (also dynamic memory management, dynamic storage allocation, or dynamic memory allocation) is a form of resource management applied to computer memory. The essential requirement of memory management is to provide ways to dynam ...
, disk
input/output
In computing, input/output (I/O, i/o, or informally io or IO) is the communication between an information processing system, such as a computer, and the outside world, such as another computer system, peripherals, or a human operator. Inputs a ...
,
network),
mathematic
Mathematics is a field of study that discovers and organizes methods, Mathematical theory, theories and theorems that are developed and Mathematical proof, proved for the needs of empirical sciences and mathematics itself. There are many ar ...
functions (e.g.,
matrix
Matrix (: matrices or matrixes) or MATRIX may refer to:
Science and mathematics
* Matrix (mathematics), a rectangular array of numbers, symbols or expressions
* Matrix (logic), part of a formula in prenex normal form
* Matrix (biology), the m ...
operations), and
quantum chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...
methods (such as
Hartree–Fock method,
Møller–Plesset perturbation theory, and
density functional theory
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...
). Thus, it is significantly faster than the original GAMESS. The main maintainer of the program was Alex Granovsky. Since October 2008, the project is no longer associated with
GAMESS (US) and the Firefly rename occurred. Until October 17, 2009, both names could be used, but thereafter, the package should be referred to as Firefly exclusively.
History
On December 4, 2009, the support of any PC GAMESS versions earlier than the first PC GAMESS Firefly version 7.1.C was abandoned, and any and all licenses to use the code were revoked. Thus, users of the outdated PC GAMESS binaries (version 7.1.B and all earlier releases) were required to discontinue using the PC GAMESS and upgrade to Firefly.
On July 25, 2012, a state of the art edition of Firefly, version 8.0.0 RC, was launched for public beta testing. A relative comparison has shown that it is far faster and more reliable than the prior edition, Firefly 7.1.G. Many changes were made to enhance its abilities.
In the Quantum Chemistry Speed Test, Firefly's DFT code came second (losing only to commercial QChem), beating other free DFT codes by a large margin.
Firefly's unique capabilities include XMCQDPT2, a reformulation of Nakano's multi-state multi-configuration quasi-degenerate perturbation theory (MCQDPT) correcting for some of its deficiencies.
At the end of 2019, Firefly's main developer A. A. Granovsky unexpectedly died but the project continues.
See also
*
GAMESS (US)
*
GAMESS (UK)
*
Quantum chemistry computer programs
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT) ...
References
External links
*
PC GAMESS SCF Benchmark
{{Chemistry software
Computational chemistry software