(21 June 2016)
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* Section 4 - Further Information *
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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
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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
