Gabedit
Encyclopedia
Gabedit is a Graphical User Interface to GAMESS (US)
, GAUSSIAN
, MOLCAS
, MOLPRO
, MPQC
, OpenMopac
, PC GAMESS
, Orca and Q-Chem
computational chemistry packages.
GAMESS (US)
GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS and GAMESS variants,...
, GAUSSIAN
GAUSSIAN
Gaussian is a computational chemistry software program initially released in 1970 by John Pople and his research group at Carnegie-Mellon University as Gaussian 70. It has been continuously updated since then...
, MOLCAS
MOLCAS
MOLCAS is an ab initio computational chemistry program, developed at Lund University in collaboration with others. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states. MOLCAS is, in particular, designed to...
, MOLPRO
MOLPRO
MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors....
, MPQC
MPQC
MPQC is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as GAUSSIAN and GAMESS: it is open source, has an object-oriented design, and is created from the beginning as a parallel processing program.MPQC provides...
, OpenMopac
MOPAC
In computational chemistry, MOPAC is a popular computer program designed to implement semi-empirical quantum chemistry algorithms, such as MINDO, MNDO, AM1, PM3, PM5, and . It was largely written in the group of Michael Dewar at University of Texas, Austin...
, PC GAMESS
PC GAMESS
PC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS sources. However, it has mostly been rewritten , especially in platform-specific parts , mathematic functions , and quantum chemical methods PC GAMESS/Firefly is an ab...
, Orca and Q-Chem
Q-Chem
Q-Chem is an ab initio computational chemistry software program. Q-Chem can perform a number of general quantum chemistry calculations, including Hartree-Fock, density functional theory , coupled cluster , configuration interaction and other advanced electronic structure methods...
computational chemistry packages.
Major features
- builds molecules by atom, ring, group, amino acid and nucleoside.
- Creates input file for GAMESS (US)GAMESS (US)GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS and GAMESS variants,...
, GAUSSIANGAUSSIANGaussian is a computational chemistry software program initially released in 1970 by John Pople and his research group at Carnegie-Mellon University as Gaussian 70. It has been continuously updated since then...
, MOLCASMOLCASMOLCAS is an ab initio computational chemistry program, developed at Lund University in collaboration with others. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states. MOLCAS is, in particular, designed to...
, MOLPROMOLPROMOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors....
, MPQCMPQCMPQC is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as GAUSSIAN and GAMESS: it is open source, has an object-oriented design, and is created from the beginning as a parallel processing program.MPQC provides...
, OpenMopac, PC GAMESSPC GAMESSPC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS sources. However, it has mostly been rewritten , especially in platform-specific parts , mathematic functions , and quantum chemical methods PC GAMESS/Firefly is an ab...
, Orca and Q-ChemQ-ChemQ-Chem is an ab initio computational chemistry software program. Q-Chem can perform a number of general quantum chemistry calculations, including Hartree-Fock, density functional theory , coupled cluster , configuration interaction and other advanced electronic structure methods...
. - Reads output from the ab initio packages GAMESS (US)GAMESS (US)GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS and GAMESS variants,...
, GAUSSIANGAUSSIANGaussian is a computational chemistry software program initially released in 1970 by John Pople and his research group at Carnegie-Mellon University as Gaussian 70. It has been continuously updated since then...
, MOLCASMOLCASMOLCAS is an ab initio computational chemistry program, developed at Lund University in collaboration with others. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states. MOLCAS is, in particular, designed to...
, MOLPROMOLPROMOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors....
, MPQCMPQCMPQC is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as GAUSSIAN and GAMESS: it is open source, has an object-oriented design, and is created from the beginning as a parallel processing program.MPQC provides...
, OpenMopac, PC GAMESSPC GAMESSPC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS sources. However, it has mostly been rewritten , especially in platform-specific parts , mathematic functions , and quantum chemical methods PC GAMESS/Firefly is an ab...
, Orca and Q-ChemQ-ChemQ-Chem is an ab initio computational chemistry software program. Q-Chem can perform a number of general quantum chemistry calculations, including Hartree-Fock, density functional theory , coupled cluster , configuration interaction and other advanced electronic structure methods...
, and supports a number of other formats. - Displays molecular orbitals or electron densityElectron densityElectron density is the measure of the probability of an electron being present at a specific location.In molecules, regions of electron density are usually found around the atom, and its bonds...
as contour plots or 3D grid plots and output to a number of graphical formats. - Animates molecular vibrations, contours, isosurfaces and rotation.
See also
- List of molecular graphics systems
- PC GAMESSPC GAMESSPC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS sources. However, it has mostly been rewritten , especially in platform-specific parts , mathematic functions , and quantum chemical methods PC GAMESS/Firefly is an ab...
- Quantum chemistry computer programsQuantum chemistry computer programsQuantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock and some post-Hartree–Fock methods. They may also include density functional theory , molecular mechanics or semi-empirical quantum...