(21 June 2016) *********************************** * * * Section 4 - Further Information * * * *********************************** This section of the manual contains literature references and hints on how to make skillful use of GAMESS. The following topics are covered: Computational References Basis Set References Spherical Harmonics How to do RHF, ROHF, UHF, and GVB calculations general considerations direct SCF convergence accelerators high spin open shell SCF (ROHF) other open shell SCF cases (GVB) true GVB perfect pairing runs the special case of TCSCF a caution about symmetry How to do MCSCF (and CI) calculations MCSCF implementation orbital updates CI coefficient optimization determinant CI CSF CI starting orbitals miscellaneous hints MCSCF references Second Order Perturbation Theory RHF and UHF reference MP2 high spin ROHF reference MP2 GVB based MP2 MCSCF reference perturbation theory Coupled-Cluster Theory available computations (ground states) available computations (excited states) density matrices and properties excited state example resource requirements restarts in ground-state calculations initial guesses in excited-state calculations eigensolvers for excited-state calculations references and citations required in publications Density Functional Theory DFTTYP keywords grid-free DFT DFT with grids Time Dependent Density Functional Theory (TD-DFT) references for DFT Summary of excited state methods Geometry Searches and Internal Coordinates quasi-Newton Searches the nuclear Hessian coordinate choices the role of symmetry practical matters saddle points mode following Intrinsic Reaction Coordinate Methods Gradient Extremals Continuum Solvation Methods Self Consistent Reaction Field (SCRF) Polarizable Continuum Model (PCM) SVPE and SS(V)PE. Conductor-like screening model (COSMO) The Effective Fragment Potential Method terms in an EFP constructing an EFP1 constructing an EFP2 current limitations practical hints for using EFPs global optimization QM/MM across covalent bonds Simpler potentials references Fragment Molecular Orbital method Surfaces and solids FMO variants Effective fragment molecular orbital method (EFMO) Guidelines for approximations with FMO3 How to perform FMO-MCSCF calculations How to perform multilayer runs How to mix basis sets in FMO How to perform FMO/PCM calculations How to perform FMO/EFP calculations Geometry optimization or saddle point search for FMO FMO hessian calculations Molecular dynamics with FMO Pair interaction energy decomposition analysis (PIEDA) Excited states Selective and sussystem FMO Frozen domain IMOMM with FMO Analyzing and visualizing the results Parallelization of FMO runs with GDDI Limitations of the FMO method in GAMESS Restarts with the FMO method Note on accuracy FMO References The Cluster-in-Molecules method sequential and parallel execution restarts the cimshell script CIM references MOPAC Calculations within GAMESS Molecular Properties and Conversion Factors Polarizabilities Localized Molecular Orbitals Transition Moments and Spin-Orbit Coupling states orbitals symmetry spin orbit coupling input nitty-gritty references examples ------------------------------------------------------------ For people who are newcomers to computational chemistry, it may be helpful to study an introductory book. First, some texts about quantum chemistry: "Ab Initio Molecular Orbital Theory" W.J.Hehre, L.Radom, J.A.Pople, P.v.R.Schleyer Wiley and Sons, New York, 1986 "Modern Quantum Chemistry" (now a Dover paperback) A.Szabo, N.S.Ostlund McGraw-Hill, 1989 "Quantum Chemistry, 6th Edition" I.N.Levine Prentice Hall, 2008 Then, a few books more focused on computation: "Introduction to Quantum Mechanics in Chemistry" M.A.Ratner, G.C.Schatz Prentice Hall, 2000 "Introduction to Computational Chemistry, 2nd Edition" Frank Jensen Wiley and Sons, Chichester, 2006 "Molecular Modeling Basics" Jan H. Jensen CRC Press, Boca Raton, 2010 Frank's book is an outstanding survey of methods, basis sets, properties, and other topics. Jan's book is a good complement to Frank's, staying at a simpler level, using GAMESS input examples. It has an accompanying online blog, http://molecularmodelingbasics.blogspot.com

created on 7/7/2017