Change History of GAMESS
Note that the version is not a number, but rather a date printed in the box appearing at the top of output files. This changes periodically when some new scientific capability appears. The weekly or even daily source code changes to fix bugs, support new machines, or add minor scientific capabilities are not noted here.
Dec 5, 2014:
Analytic hessians for UHF, R-DFT, and U-DFT are implemented. Chemical bonding analyses include Valence Virtual Orbitals following RHF (and DFT), ROHF, GVB, and MCSCF calculations, forming atomic- or split-localized orbitals, and localization of the external orbital space. Single and multi-reference CEPA, ACPF, and AQCC correlation energies may be computed. Frequency dependent alpha and beta polarizabilities may be obtained for DFT cases. Solvation modeling changes include EFP discrete solvation for CI functions and the CMIRS continuum model. Density-functional tight-binding (DFTB) calculations may be performed (energy and gradients). Major new FMO capabilities are fully accurate gradients for R-DFT, ROHF, and FMO-DFTB, approximate gradient for U-DFT, FMO hessians for RHF and UHF (with IR or Raman spectra), and computation of UTDDFT energies. Multiple open shell FMO fragments may now be used in single reference methods. Dual basis FMO is available (FMO/AP). SIMOMM is interfaced with FMO (FMO/MM).
May 1, 2013:
Several new electron correlation treatments are added: Correlation Energy Extrapolation by Intrinsic Scaling (CEEIS) for excited states, Multi-reference perturbation theory for Occupation Restricted Multiple Active Space (ORMAS) references, and the Clusters in Molecules (CIM) approach for large molecule coupled cluster energies. Diabatic potential surfaces can be obtained at the MCSCF and multi-reference perturbation levels. Solvent model changes include the use of EFP or PCM models with spin-flip TD-DFT, dispersion in the EFP2 method, and the use of PCM with semi-empirical MOPAC wavefunctions. Spin-restricted "constrained UHF" (CUHF) open shell SCF calculations are possible. The EFMO model (Effective Fragment Potential version of Fragment MO theory) contains many improvements, including dispersion, charge transfer, exchange repulsion, and charge penetration terms, and may be used for fragments connected by covalent bonds, with multilayer capability and frozen domains. The Fragment MO method has fully accurate gradients for RHF and UHF, gradients for PCM with MP2, and an energy analysis for EFP water solvent interactions. Gas phase energy calculations may use h & i Gaussian basis functions, and thus any member of the correlation consistent or polarization consistent basis sets.
The C++ add-on program "libcchem" now permits evaluation of the closed shell MP2 and closed shell CCSD(T) energy on GPUs.
May 1, 2012:
Technical improvements such as Z-vector solutions to the MCSCF response equation solver mean that state-averaged MCSCF gradients or NACME vectors are available, for CAS-SCF and ORMAS. The state-averaging weights may be dynamically adjusted. The multi-reference calculations (MCSCF, MRMP, and MRCI) are interfaced to the MPQC program to obtain PT2-R12 corrections. Valence Virtual Orbitals (for example, useful for starting MCSCF) are available for all elements to Xenon. The VVOs may also be used to speedup up charge-transfer in EFP2 calculations. The FMO program's fully analytic gradient can be used with EFP particles present. Changes to the DFT program include the availability of M11 functionals, and two photon absorption cross-sections during TD-DFT. The source code for the VB2000 valence bond program is now included, and compiled by default on some machines.
August 11, 2011:
Solvation model changes include implementation of the SMD parameterization for continuum solvation. The EFP discrete solvation model and the PCM, COSMO, and SMD continuum models are fully integrated with all MP2 and TDDFT gradient codes. QM/EFP energy analysis is possible. Excited state calculations can be performed by spin-flip of open shell references at the CIS and TDDFT levels, for nuclear gradients. The Tamm/Dancoff approximation to TDDFT calculations is enabled. Conical intersections may be found on MCSCF or TDDFT potential surfaces. The QuanPol program, including polarizable aqueous solvation, is provided for QM/MM or MM calculations such as MD simulations. Accuracy for the closed shell Fragment Molecular Orbital gradients is improved, and geometrically frozen domains can be used. The Local Response Dispersion correction for DFT calculations may be evaluated. Sapporo-family basis sets for all-electron scalar relativity are offered for the first 5 atomic periods.
A C++ program "libcchem" permitting closed shell Hartree-Fock computations by GPU processors is provided as an option.
October 1, 2010:
The EFP solvation program has been extended to TD-DFT gradients. The PCM solvation program has been extended to open shell MP2 gradients. The COSMO solvation program has been extensively revamped, and works for RHF, UHF, and ROHF references at the HF, DFT, and MP2 levels. Relativistic codes added are the Infinite Order Two Component tranformation for scalar effects, and the ability to generate the density matrix and properties for spin-orbit coupled states, along with a much wider range of Model Core Potential basis sets. TDDFT excitation energies can now use all available metaGGA functionals. The semi-empirical RM1 parameterization has been added. FMO changes include the EFMO method (a merger of EFP and FMO) and more accurate gradient calculation. A very efficient resolution of the identity approximation for RHF or UHF based MP2 calculations is added. A special program for integral evaluation and closed shell Fock matrix construction on GPUs is provided, and support for compilation under Windows.
March 25, 2010:
New DFT functionals are allowed: the B97/HCTH family, range separated functionals CAM-B3LYP and the wB97 family, and revised TPSS and M08-type metaGGAs. Additional Coupled-Cluster calculations are the excitation energy left-eigenstate triples corrected CR-EOML, and EA-EOM or IP-EOM methods for electron affinities and ionization potentials. PCM solvation calculations can use heterogenous dielectrics, gradients are allowed for closed shell MP2 and closed shell TD-DFT calculations, and FIXPVA tesselation works for all PCM options. Gas phase TD-DFT and ground state PCM nuclear gradients have been enabled in the Fragment Molecular Orbital (FMO) method, in addition to the calculation of molecular orbitals and their energies for the whole system (FMO/F). An energy decomposition analysis using localized orbitals can be made, for very general wavefunction types in each subsystem.
Special attention has been paid to simplification of the compilation process, particularly for high end machines and Infiniband clusters, together with improvements in the DDI messaging layer.
January 12, 2009:
The continuum PCM and the discrete EFP solvation models have been updated, along with the PCM/EFP interface, with a new PCM tesselation providing very accurate nuclear gradients. Non-adiabatic coupling matrix elements between different MCSCF state-averaged states of the same spin can be evaluated. The DFT program includes the TPSS meta-GGA family of functionals, and solvation effects on vertical TD-DFT excitation energies can be found using either PCM or EFP models. Fragment Molecular Orbital (FMO) improvements include FMO/TD-DFT and FMO/TD-DFT/PCM, increased accuracy in nuclear gradients, the use of MCPs, and the Adaptive Frozen Orbital (AFO) alternative fragmentation. A program for the calculation of SCF/DFT, MP2, and/or CCSD energies by the divide+conquer method is included.
April 11, 2008:
The DFT program now permits the use of many additional GGA and meta-GGA functionals, such as M06. The TD-DFT code will compute nuclear gradients for singlets, runs in parallel, and excited states for a UHF reference can now be generated. Both ground and excited state DFT calculations can use Lebedev or the "standard grid 1" grids. A parallel MP2 energy and gradient program for closed shell references which stores all quantities on disk storage (rather than in distributed memory) has been added.High spin open shell coupled cluster energies can be obtained, including the novel triples correction CC(2,3), for spin-restricted references. The GMCQDPT (general reference multiconfigurational quasi-degenerate perturbation theory) code allows 2nd order energies to be found for ORMAS and other non-complete MCSCF wavefunctions. An automated procedure for extrapolation to full CI energies, the Correlation Energy Extrapolation by Intrinsic Scaling procedure, is included. Changes to the EFP solvation model include treatment of open shells, improved MD, and Ewald sums. The Vibrational SCF (VSCF) program is now capable of working in internal coordinates for increased accuracy, and can utilize "group" parallel computation. Thermochemical data can be computed using the G3(MP2,CCSD(T)) method.
March 24, 2007:
Analytic gradients are now provided for Model Core Potentials (MCP). The Fragment Molecular Orbital (FMO) method now includes 3-body MP2 computations and the pair interaction energy decomposition analysis (PIEDA). FMO has also been interfaced to the Effective Fragment Potential solvation model. The VSCF method for anharmonicity can compute combination bands, and generate its potential surface in internal coordinates. The density functional program has been extended to excited states through the TD-DFT procedure, and the number of ground state functionals is greatly increased. The EFP model's screening has been extended to higher order, and to its polarization. The ORMAS CI code has been enabled for parallel computation. The NEO option has improvements to allow computing positron wavefunctions.
September 7, 2006:
Parallel computation of the closed shell CCSD or CCSD(T) energy is now enabled. The speed of MCSCF analytic hessians is greatly improved, and the ability to compute ORMAS-type MCSCF hessians is added. The minimum energy crossing point between two surfaces (different space and/or spin symmetry) can now be located. The Nuclear-Electron Orbital method (NEO) for treating nuclei quantum mechanically may be chosen as a compile-time option, for nuclear computations at the HF, MP2, CI, or MCSCF levels. The ful model for the Surface Volume Polarization for Electrostatics method of continuum solvation is implemented. The Elongation Method for polymer growth is included. Localized orbital analysis of molecular hyperpolarizabilities may be performed.
These changes are based on the third version of the Distributed Data Interface (DDI), supporting "node-replicated" data structures, stored in SystemV shared memory.
February 22, 2006:
The left eigenstate's method of moments perturbative triples correction, CR-CCSD(T)_L is included. Analytic computation of Raman and HyperRaman spectra for RHF is possible. Analytic gradients for the multi-layer solvent model EFP + PCM have been implemented. The Fragment MO method now can be used together with the PCM solvation model. An extensive library of model core potentials and basis sets has been provided.
June 27, 2005:
ZAPT2 parallel analytic gradients for open shell ROHF references may now be computed. A determinant based multireference perturbation theory program is provided, using direct CI techniques. Charge transfer and disperson terms are added to the EFP2 model, together with a more efficient exchange repulsion gradient. All Effective Fragment Potential computations may now be executed in parallel. The Coupled Cluster program permits the computation of CCSD(TQ) energies, and generation of the density matrix for CCSD or EOM-CCSD states. The Surface and Volume Polarization for Electrostatics continuum solvation model is included. The Fragment Molecular Orbital scheme has been generalized to a multi-level treatment of different fragments, and extended to include MCSCF and Coupled Cluster computations. Two families of systematic basis sets have been provided, namely the Polarization Consistent and Correlation Consistent sets.
November 22, 2004:
Two new codes for faster AO two electron integral evaluation are available, using rotated axis techniques to do s,p,d,L integrals, and precursor Hermite transfer equations for other high angular momentum cases. The accuracy of the TEI programs has been improved. The QFMM code has been extended to computation of nuclear gradients. The Quadratic Force Field approximation has been added to reduce time requirements for computation of anharmonic frequencies by vibrational SCF.
May 19, 2004:
Analytic hessians for full active space MCSCF wavefunctions are now coded, and enabled for scalable parallel calculation. EOM-CCSD excitation energies, and novel triples corrections to these, may be obtained for RHF references. The Polarizable Continuum Model (PCM) for solvent computations has been generalized for use by all SCF wavefunctions and their DFT counterparts, and now defaults to Conductor PCM with Area Scaling tesselation. The PCM interface with the EFP model has also been extended to all SCF types. The Fragment Molecular Orbital (FMO) method for the computation of very large molecules by linked computations of its subunits is included, for RHF or DFT energies and gradient, or MP2 energies.
This version of GAMESS is constructed on top of the second version of the Distributed Data Interface (DDI). The new DDI is optimized for SMP clusters, using SystemV memory calls to implement distributed memory operations inside nodes, with network messaging between nodes. Support for processor subgroups is also included in DDI version two. The installation procedure for GAMESS now has a new, separate step for the compilation of DDI. Some systems may require reconfiguration to permit large SystemV memory allocations.
December 12, 2003:
Parallel computation of the CIS energy and its gradient for RHF references is possible. Relativistic quantum chemistry using a third order Douglas-Kroll transformation for the inclusion of scalar effects is included, along with the ability to compute Spin-Orbit Coupling with Model Core Potentials. Numerical differentiation of any of the available energy values to obtain the nuclear gradient or the nuclear hessian has been coded. An NMR program for RHF wavefunctions is also included.
July 3, 2003:
A distributed memory parallel UMP2 energy and gradient code is now available. The Polarizable Continuum Model (PCM) solvation model now offers accurate nuclear gradients, allowing for PCM geometry searches. Finally, Model Core Potential (MCP) integrals are added, permitting energy calculations with correctly shaped valence orbitals.
January 14, 2003:
Occupationally Restricted Multiple Active Space (ORMAS) can be used as the CI step of MCSCF orbital optimizations, with fewer determinants than FORS (CAS-SCF).
June 20, 2002:
Closed shell reference coupled-cluster energies such as the standard CCSD and CCSD(T) models, and the completely renormalized CC-SD(T) model for bond breaking systems may be computed.
February 16, 2002:
The nuclear gradient for UMP2 wavefunctions may now be computed in serial fashion. Determinant-based direct second order CI computation is also available.
September 6, 2001:
The Optimal Parameter Quantum Fast Multipole Method is included for fast RHF, ROHF, and UHF Fock builds in large molecules. The multi-reference MCQDPT peturbation theory code has been enabled for parallel execution. A general determinental CI program permitting arbitrary specification of the space products has been added. A Jacobi rotation program for MCSCF orbital optimization is also included.
June 25, 2001:
A grid-based Density Functional Theory (DFT) for energy and gradients has been implemented. Spin-orbit coupling using MultiConfigurational Quasi-Degenerate Perturbation Theory (SO-MCQDPT) version has also been included. The RESC integrals can optionally use the uncontracted primitive basis set during resolution of the identity steps.
October 25, 2000:
The determinant CI step during MCSCF calculations can now exploit Abelian point group symmetry. The IEF solver for PCM calculations has been added to the original BEM solver, for more accurate PCM gradients. The energy can be computed for the solvation model of EFP explicit waters surrounded by a PCM continuum. Raman intensities can be predicted.
March 25, 2000:
The effective fragment potential methodology is extended to permit modeling of a system joined by covalent bonding to the ab initio region. Vibrational anharmonic corrections (VSCF) may be obtained. The analytic gradient for the RESC and NESC relativistic corrections has been programmed.
January 10, 2000:
A fully general spin-orbit coupling package (1 or 2 electron operator, arbitrary spin states, any active space dimension) is included. Two options for inclusion of other spin-independent relativistic effects are implemented, namely Nakajima's RESC and Dyall's NESC schemes for elimination of small components. Multireference perturbation theory permits computation of reference function weight, and energy analysis.
June 6, 1999:
A highly scalable parallel MP2 gradient program, based on distributed memory storage, is included. The open shell second order perturbation energy correction known as ZAPT is implemented, and computations in a pure spherical harmonic variational space are now possible.
This version introduces the Distributed Data Interface (DDI), a parallel library supporting distribution of large matrices across all CPUs. DDI replaces the TCGMSG library, with the DDI source codes distributed with the GAMESS program. As part of this change, GAMESS will build for parallel execution on all Unix systems, although the resulting binary can still be run on just one CPU if desired.
December 1, 1998:
The effective core potential (ECP) integrals are rewritten for speed, extension to spdfg basis sets, and to include analytic hessian computation. Automatic generation of Delocalized Coordinates (DLC) for large molecules is provided.
May 6, 1998:
A direct implementation of full CI using a determinantal basis may be used for the CI optimization step within MCSCF calculations.
January 6, 1998:
The full Breit-Pauli spin-orbit coupling operator may be used with a general active space, for singlet-triplet couplings only.
March 18, 1997:
The Polarizable Continuum Model developed at the University of Pisa for treatment of solvation effects is included for RHF and MCSCF wavefunctions, allowing computation of the nuclear gradient and solution phase polarizabilities.
October 31, 1996:
Multiconfiguration Quasidegenerate perturbation theory (MCQDPT) energy corrections for MCSCF wavefunctions can be evaluated to second order. The analytic gradient for CI wavefunctions based on RHF orbitals is implemented.
September 11, 1996:
The Effective Fragment Potential model for the treatment of weak intermolecular interactions is released. A standard EFP for the treatment of aqueous solvent effects is built into the program.
June 22, 1996:
The quasi-Newton orbital optimizer is extended to treat MCSCF functions. MP2 gradients now allow frozen core orbitals to be present.
November 22, 1995:
Analytic gradients for closed shell MP2 can be computed. CONOPT, a new geometry search scheme for locating saddle points is implemented. Two algorithms for tracing gradient extremals on the potential energy surface are included. Morokuma decomposition is enhanced, in particular to allow up to ten monomers.
July 26, 1995:
The quasi-Newton SCF (SOSCF) convergence procedure is extended to include ROHF and all GVB wavefunctions. The DIIS option for GVB is also enhanced.
March 10, 1995:
An approximate second order SCF (SOSCF) method is used for convergence of RHF wavefunctions. Analytic hessian computation now includes IR intensities and the optional computation of the polarizability tensor. The Huckel guess for ECP basis sets is improved.
February 1, 1995:
The Morokuma decomposition of dimer interaction energies is implemented. The spin-orbit coupling code now forms and diagonalizes the spin-orbit Hamiltonian matrix, yielding total energy levels. There is also an option for a simplistic scan of a potential energy surface.
November 17, 1994:
The Dynamic Reaction Coordinate, which is a classical trajectory on the ab initio potential surface, can be computed.
August 11, 1994:
Time dependent Hartree-Fock is added, permitting the analytic computation of the frequency dependent polarizability, and first and second hyperpolarizabilities, for closed shell wavefunctions. These relate to many interesting NLO properties, including the electro-optic Pockels effect.
July 22, 1994:
A spdfg gradient package replaces the former analytic gradient integrals, and runs 3-5 times faster than the former code. The localized charge decomposition (LCD) model permits analysis of energy contributions from each Ruedenberg type localized orbital.
Older versions going back to 1984 can be inferred by looking at the source code file GAMESS.SRC, for the string "new date in box in honor of ..." in the change history.