(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
     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
          the cimshell script
          CIM references
     MOPAC Calculations within GAMESS
     Molecular Properties and Conversion Factors
     Localized Molecular Orbitals
     Transition Moments and Spin-Orbit Coupling
          spin orbit coupling
          input nitty-gritty


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,

created on 7/7/2017