CH2C05 COORDINATION CHEMISTRY
Credits: 4 Contact Lucture Hours: 72
Unit 1: Structural Aspects and Bonding (18 hours)
Classification of complexes based on coordination numbers and possible geometries. Sigma and pi bonding ligands such as CO, NO, C–, R3P, and Ar3P. Stability of complexes, thermodynamic aspects of complex formation-Irving William order of stability, chelate effect.
Splitting of d orbitals in octahedral, tetrahedral, square planar, square pyramidal and triagonal bipyramidal fields, LFSE, Dq values, Jahn Teller (JT) effect, theoretical failure of crystal field theory, evidence of covalency in the metal-ligand bond, nephelauxetic effect, ligand field theory, molecular orbital theory-M.O energy level diagrams for octahedral and tetrahedral complexes without and with π-bonding, experimental evidences for pi-bonding.
Unit 2: Spectral and Magnetic Properties of Metal Complexes (18 Hrs)
Electronic Spectra of complexes-Term symbols of dn system, Racah parameters, splitting of terms in weak and strong octahedral and tetrahedral fields. Correlation diagrams for dn and d10-n ions in octahedral and tetrahedral fields (qualitative approach), d-d transition, selection rules for electronic transition-effect of spin orbit coupling and vibronic coupling.
Interpretation of electronic spectra of complexes-Orgel diagrams, demerits of Orgel diagrams, Tanabe-Sugano diagrams, calculation of Dq, B and β (Nephelauxetic ratio) values, spectra of complexes with lower symmetries, charge transfer spectra, luminescence spectra.
Magnetic properties of complexes-paramagnetic and diamagnetic complexes, molar susceptibility, Gouy method for the determination of magnetic moment of complexes, spin only magnetic moment. Temperature dependence of magnetism-Curie’s law, Curie-Weiss law. Temperature Independent Paramagnetism (TIP), Spin state cross over, Antiferromagnetism-inter and intra molecular interaction. Anomalous magnetic moments.
Elucidating the structure of metal complexes (cobalt and nickel complexes) using electronic spectra, IR spectra and magnetic moments.
Unit 3: Kinetics and Mechanism of Reactions in Metal Complexes (18 Hrs)
Thermodynamic and kinetic stability, kinetics and mechanism of nucleophilic substitution reactions in square planar complexes, trans effect-theory and applications.
Kinetics and mechanism of octahedral substitution- water exchange, dissociative and associative mechanisms, base hydrolysis, racemization reactions, solvolytic reactions (acidic and basic).
Electron transfer reactions: outer sphere mechanism-Marcus theory, inner sphere mechanism-Taube mechanism.
Unit 4: Stereochemistry of Coordination Compounds (9 Hrs)
Geometrical and optical isomerism in octahedral complexes, resolution of optically active complexes, determination of absolute configuration of complexes by ORD and circular dichroism, stereoselectivity and conformation of chelate rings, asymmetric synthesis catalyzed by coordination compounds,
Linkage isomerism-electronic and steric factors affecting linkage isomerism. Symbiosis-hard and soft ligands, Prussian blue and related structures, Macrocycles-crown ethers.
Unit 5: Coordination Chemistry of Lanthanides and Actinides (9 Hrs)
General characteristics of lanthanides-Electronic configuration, Term symbols for lanthanide ions, Oxidation state, Lanthanide contraction. Factors that mitigate against the formation of lanthanide complexes. Electronic spectra and magnetic properties of lanthanide complexes. Lanthanide complexes as shift reagents.
General characteristics of actinides-difference between 4f and 5f orbitals, comparative account of coordination chemistry of lanthanides and actinides with special reference to electronic spectra and magnetic properties.
F.A. Cotton, G. Wilkinson, Advanced Inorganic Chemistry: A Comprehensive Text, 3rd Edn., Interscience,1972.
J.E. Huheey, E.A. Keiter, R.A. Keiter, Inorganic Chemistry Principles of Structure and Reactivity, 4th Edn., Pearson Education India, 2006.
K.F. Purcell, J.C. Kotz, Inorganic Chemistry, Holt-Saunders, 1977.
F. Basolo, R.G. Pearson, Mechanisms of Inorganic Reaction, John Wiley & Sons, 2006.
B.E. Douglas, D.H. McDaniel, J.J. Alexander, Concepts and Models of Inorganic Chemistry, 3rd Edn., Wiley-India, 2007.
R.S. Drago, Physical Methods in Chemistry, Saunders College, 1992.
B.N. Figgis, M.A. Hitchman, Ligand Field Theory and its Applications, Wiley-India, 2010.
J.D. Lee, Concise Inorganic Chemistry, 4th Edn., Wiley-India, 2008
A.B.P. Lever, Inorganic Electronic Spectroscopy, 2nd Edn., Elsevier, 1984.
S. Cotton, Lanthanide and Actinide Chemistry, John Wiley & Sons, 2007.
T. Moeller, International Review of Science: Inorganic Chemistry, Series I, Vol VII, Butterworth, 1972.
CH2C06 ORGANIC REACTION MECHANISM
Credit: 4 Contact Lecture Hours: 72
Unit 1: Review of Organic Reaction Mechanisms (9 Hrs)
Review of organic reaction mechanisms with special reference to nucleophilic and electrophilic substitution at aliphatic carbon (SN1, SN2, SNi, SE1, SE2, addition-elimination and elimination-addition sequences), elimination (E1 and E2) and addition reactions (regioselectivity: Markovnikov’s addition-carbocation mechanism, anti-Markovnikov’s addition-radical mechanism). Elimination vs substitution.
A comprehensive study on the effect of substrate, reagent, leaving group, solvent and neighbouring group on nucleophilic substitution(SN2 and SN1) and elimination (E1 and E2) reactions.
Unit 2: Chemistry of Carbanions (9 Hrs)
Formation, structure and stability of carbanions. Reactions of carbanions: C-X bond (X = C, O, N) formations through the intermediary of carbanions. Chemistry of enolates and enamines. Kinetic and Thermodynamic enolates- lithium and boron enolates in aldol and Michael reactions, alkylation and acylation of enolates.
Nucleophilic additions to carbonyls groups. Named reactions under carbanion chemistry-mechanism of Claisen, Dieckmann, Knoevenagel, Stobbe, Darzen and acyloin condensations, Shapiro reaction and Julia elimination. Favorski rearrangement.
Ylids: chemistry of phosphorous and sulphur ylids – Wittig and related reactions, Peterson olefination.
Unit 3: Chemistry of Carbocations (9 Hrs)
Formation, structure and stability of carbocations. Classical and non-classical carbocations.
C-X bond (X = C, O, N) formations through the intermediary of carbocations. Molecular rearrangements including Wagner-Meerwein, Pinacol-pinacolone, semi-pinacol, Dienone-phenol and Benzilic acid rearrangements, Noyori annulation, Prins reaction.
C-C bond formation involving carbocations: oxymercuration, halolactonisation.
Unit 4: Carbenes, Carbenoids, Nitrenes and Arynes (9 Hrs)
Structure of carbenes (singlet and triplet), generation of carbenes, addition and insertion reactions.
Rearrangement reactions of carbenes such as Wolff rearrangement, generation and reactions of ylids by carbenoid decomposition.
Structure, generation and reactions of nitrene and related electron deficient nitrene intermediates.
Hoffmann, Curtius, Lossen, Schmidt and Beckmann rearrangement reactions.
Arynes: generation, structure, stability and reactions. Orientation effect-amination of haloarenes.
Unit 5: Radical Reactions (9 Hrs)
Generation of radical intermediates and its (a) addition to alkenes, alkynes (inter and intramolecular) for C-C bond formation – Baldwin’s rules (b) fragmentation and rearrangements-Hydroperoxide: formation, rearrangement and reactions. Autooxidation. Named reactions involving radical intermediates: Barton deoxygenation and decarboxylation, McMurry coupling.
Unit 6: Chemistry of Carbonyl Compounds (9 Hrs)
Reactions of carbonyl compounds: oxidation, reduction (Clemmensen and Wolf-Kishner), addition (addition of cyanide, ammonia, alcohol) reactions, Cannizzaro reaction, addition of Grignard reagent. Structure and reactions of α, β- unsaturated carbonyl compounds involving electrophilic and nucleophilic addition-Michael addition, Mannich reaction, Robinson annulation.
Unit 7: Concerted reactions (18 Hrs)
Classification: electrocyclic, sigmatropic, cycloaddition, chelotropic and ene reactions. Woodward Hoffmann rules-frontier orbital and orbital symmetry correlation approaches-PMO method.
Highlighting pericyclic reactions in organic synthesis such as Claisen, Cope, Wittig, Mislow-Evans and Sommelet-Hauser rearrangements. Diels-Alder and Ene reactions (with stereochemical aspects), dipolar cycloaddition(introductory).
Unimolecular pyrolytic elimnination reactions: cheletropic elimination, decomposition of cyclic azo compounds, β-eliminations involving cyclic transition states such as N-oxides, acetates and xanthates.
Problems based on the above topics.
R. Bruckner, Advanced Organic Chemistry: Reaction Mechanism, Academic Press, 2002.
F.A. Carey, R.A. Sundberg, Advanced Organic Chemistry, Part B: Reactions and Synthesis, 5th Edn., Springer, 2007.
W. Carruthers, I. Coldham, Modern Methods of Organic Synthesis, Cambridge University Press, 2005.
J. March, M.B. Smith, March’s Advanced Organic Chemistry: Reactions, Mechanisms, and Structure, 6th Edn., Wiley, 2007.
A. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, 1976.
S. Sankararaman, Pericyclic Reactions-A Text Book, Wiley VCH, 2005.
R.T. Morrison, R.N. Boyd, S.K. Bhatacharjee, Organic Chemistry, 7th Edn., Pearson, 2011.
J. Clayden, N. Greeves, S. Warren, P. Wothers, Organic Chemistry, Oxford University Press, 2004.
CH2C07 CHEMICAL BONDING AND COMPUTATIONAL
Unit 1: Approximate Methods in Quantum Mechanics (9 Hrs)
Credit: 4 Contact Lecture Hours: 72
Many-body problem and the need of approximation methods, independent particle model. Variation method, variation theorem with proof, illustration of variation theorem using the trial function x(a-x) for particle in a 1D-box and using the trial function e-ar for the hydrogen atom, variation treatment for the ground state of helium atom.
Perturbation method, time-independent perturbation method (non-degenerate case only), first order correction to energy and wave function, illustration by application to particle in a 1D-box with slanted bottom, perturbation treatment of the ground state of the helium atom. Qualitative idea of Hellmann-Feynman theorem.
Hartree Self-Consistent Field method. Spin orbitals for many electron atoms-symmetric and antisymmetric wave functions. Pauli’s exclusion principle. Slater determinants. Qualitative treatment of Hartree-Fock Self-Consistent Field (HFSCF) method. Roothan’s concept of basis functions, Slater type orbitals (STO) and Gaussian type orbitals (GTO), sketches of STO and GTO.
Unit 2: Chemical Bonding (18 Hrs)
Schrödinger equation for molecules. Born-Oppenheimer approximation. Valence Bond (VB) theory, VB theory of H2 molecule, singlet and triplet state functions (spin orbitals) of H2. Molecular Orbital (MO) theory, MO theory of H2+ ion, MO theory of H2 molecule, MO treatment of homonuclear diatomic molecules Li2, Be2, N2, O2 and F2 and hetero nuclear diatomic molecules LiH, CO, NO and HF. Bond order. Correlation diagrams, non-crossing rule. Spectroscopic term symbols for diatomic molecules. Comparison of MO and VB theories. Hybridization, quantum mechanical treatment of sp, sp2 and sp3 hybridisation. Semiempirical MO treatment of planar conjugated molecules, Hückel Molecular Orbital (HMO) theory of ethene, allyl systems, butadiene and benzene. Calculation of charge distributions, bond orders and free valency.
Unit 3: Applications of Group Theory in Chemical Bonding (9 Hrs)
Applications in chemical bonding, construction of hybrid orbitals with BF3, CH4, PCl5 as examples. Transformation properties of atomic orbitals. Symmetry adapted linear combinations (SALC) of C2v, C2h, C3, C3v and D3h point groups. MO diagram for water and ammonia.
Unit 4: Computational Chemistry (18 Hrs)
(The units 4 and 5 have been designed to expose the students to the field of computational chemistry, which has emerged as a powerful tool in chemistry capable of supplementing and complementing experimental research. The quantities which can be calculated using computational methods, how to prepare the input to get these results and the different methods that are widely used to arrive at the results are introduced here. Detailed mathematical derivations are not expected. Though computer simulations form an important part of computational chemistry, they are not covered in this syllabus.)
Introduction: computational chemistry as a tool and its scope.
Potential energy surface: stationary point, transition state or saddle point, local and global minima.
Molecular mechanics methods: force fields
–bond stretching, angle bending, torsional terms, non-bonded interactions, electrostatic interactions. Mathematical expressions. Parameterisation from experiments or quantum chemistry. Important features of commonly used force fields like MM3, MMFF, AMBER and CHARMM.
Ab initio methods: A review of Hartee-Fock method. Basis set approximation. Slater and Gaussian functions. Classification of basis sets – minimal, double zeta, triple zeta, split valence, polarization and diffuse basis sets, contracted basis sets, Pople style basis sets and their nomenclature, correlation consistent basis sets.
Hartree-Fock limit. Electron correlation. Qualitative ideas on post Hartree-Fock methods –variational method, basic principles of Configuration Inetraction(CI). Perturbational methods–basic principles of Møller Plesset Perturbation Theory.
General introduction to semiempirical methods: basic principles and terminology.
Introduction to Density Functional Theory (DFT) methods: Hohenberg-Kohn theorems. Kohn-Sham orbitals. Exchange correlation functional. Local density approximation. Generalized gradient approximation. Hybrid functionals (only the basic principles and terms need to be introduced).
Model Chemistry-notation, effect on calculation time (cost).
Comparison of molecular mechanics, ab initio, semiempirical and DFT methods.
Unit 5: Computational Chemistry Calculations (9 Hrs)
Molecular geometry input-cartesian coordinates and internal coordinates, Z-matrix. Z-matrix of: single atom, diatomic molecule, non-linear triatomic molecule, linear triatomic molecule, polyatomic molecules like ammonia, methane, ethane and butane. General format of GAMESS / Firefly input file. GAMESS / Firefly key word for: basis set selection, method selection, charge, multiplicity, single point energy calculation, geometry optimization, constrained optimization and frequency calculation.
Identifying a successful GAMESS/ Firefly calculation-locating local minima and saddle points, characterizing transition states, calculation of ionization energies, Koopmans’ theorem, electron affinities and atomic charges.
Identifying HOMO and LUMO-visualization of molecular orbitals and normal modes of vibrations using suitable graphics packages.
I.N. Levine, Quantum Chemistry, 6th Edn., Pearson Education, 2009.
D.A. McQuarrie, Quantum Chemistry, University Science Books, 2008.
R.K. Prasad, Quantum Chemistry, 3rd Edn., New Age International, 2006.
F.A. Cotton, Chemical Applications of Group Theory, 3rd Edn., Wiley Eastern, 1990.
V. Ramakrishnan, M.S. Gopinathan, Group Theory in Chemistry, Vishal Publications, 1992.
A.S. Kunju, G. Krishnan, Group Theory and its Applications in Chemistry, PHI Learning, 2010
E.G. Lewars, Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, 2
nd Edn., Springer, 2011.
J.H. Jensen, Molecular Modeling Basics, CRC Press, 2010.
F. Jensen, Introduction to computational chemistry, 2nd Edn., John Wiley & Sons, 2007.
A. Leach, Molecular Modelling: Principles and Applications, 2nd Edn., Longman, 2001.
J.P. Fackler Jr., L.R. Falvello (Eds.), Techniques in Inorganic Chemistry: Chapter 4, CRC Press, 2011.
K.I. Ramachandran, G. Deepa, K. Namboori, Computational Chemistry and Molecular Modeling: Principles and Applications, Springer, 2008.
A. Hinchliffe, Molecular Modelling for Beginners, 2nd Edn., John Wiley & Sons, 2008.
C.J. Cramer, Essentials of Computational Chemistry: Theories and Models, 2nd Edn., John Wiley & Sons, 2004.
D.C. Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems, John Wiley & Sons, 2001.
Ab initio, semiempirical and dft:
Firefly / PC GAMESS
available from http://classic.chem.msu.su/gran/gamess/
WINGAMESS available from http://www.msg.ameslab.gov/gamess/ Graphical User Interface (GUI):
Gabedit available from http://gabedit.sourceforge.net/
2. wxMacMolPlt available from http://www.scl.ameslab.gov/MacMolPlt/
CH2C08 MOLECULAR SPECTROSCOPY
Credit: 3 Contact Lecture Hours: 54
Unit 1: Foundations of Spectroscopic Techniques (9 Hrs)
Origin of spectra: origin of different spectra and the regions of the electromagnetic spectrum, intensity of absorption, influencing factors, signal to noise ratio, natural line width, contributing factors, Doppler broadening, Lamb dip spectrum, Born Oppenheimer approximation, energy dissipation from excited states (radiative and non radiative processes), relaxation time.
Microwave spectroscopy: principal moments of inertia and classification (linear, symmetric tops, spherical tops and asymmetric tops), selection rules, intensity of rotational lines, relative population of energy levels, derivation of Jmax , effect of isotopic substitution, calculation of intermolecular distance, spectrum of non rigid rotors, rotational spectra of polyatomic molecules, linear and symmetric top molecules, Stark effect and its application, nuclear spin and electron spin interaction, chemical analysis by microwave spectroscopy.
Infrared spectroscopy: Morse potential energy diagram, fundamentals, overtones and hot bands, determination of force constants, diatomic vibrating rotator, break down of the Born-Oppenheimer approximation, effect of nuclear spin, vibrational spectra of polyatomic molecules, normal modes of vibrations, combination and difference bands, Fermi resonance, finger print region and group vibrations, effect of H-bonding on group frequency, disadvantages of dispersive IR, introduction to FT spectroscopy, FTIR.
Raman spectroscopy: scattering of light, polarizability and classical theory of Raman spectrum, rotational and vibrational Raman spectrum, complementarities of Raman and IR spectra, mutual exclusion principle, polarized and depolarized Raman lines, resonance Raman scattering and resonance fluorescence.
Electronic spectroscopy: term symbols of diatomic molecules, electronic spectra of diatomic molecules, selection rules, vibrational coarse structure and rotational fine structure of electronic spectrum, Franck-Condon principle, predissociation, calculation of heat of dissociation, Birge and Sponer method, electronic spectra of polyatomic molecules, spectra of transitions localized in a bond or group, free electron model, different types of lasers-solid state lasers, continuous wave lasers, gas lasers and chemical laser, frequency doubling, applications of lasers, introduction to UV and X-ray photoelectron spectroscopy.
Unit 2: Resonance Spectroscopy (27 Hrs)
NMR spectroscopy : interaction between nuclear spin and applied magnetic field, nuclear energy levels, population of energy levels, Larmor precession, relaxation methods, chemical shift, representation, examples of AB, AX and AMX types, exchange phenomenon, factors influencing coupling, Karplus relationship.
FTNMR, second order effects on spectra, spin systems (AB, AB2), simplification of second order spectra, chemical shift reagents, high field NMR, double irradiation, selective decoupling, double resonance, NOE effect, two dimensional NMR, COSY and HETCOR, 13C NMR, natural abundance, sensitivity, 13C chemical shift and structure correlation, introduction to solid state NMR, magic angle spinning.
EPR spectroscopy: electron spin in molecules, interaction with magnetic field, g factor, factors affecting g values, determination of g values (g and g┴), fine structure and hyperfine structure, Kramers’ degeneracy, McConnell equation.
An elementary study of NQR spectroscopy.
Mossbauer spectroscopy: principle, Doppler effect, recording of spectrum, chemical shift, factors determining chemical shift, application to metal complexes, MB spectra of Fe(II) and Fe(III) cyanides.
C.N. Banwell, E.M. McCash, Fundamentals of Molecular Spectroscopy, 4th Edn., Tata McGraw Hill, 1994.
G. Aruldhas, Molecular Structure and Spectroscopy, Prentice Hall of India, 2001.
P.W. Atkins, Physical Chemistry, ELBS,1994
R.S. Drago, Physical Methods in Inorganic Chemistry, Van Nonstrand Reinhold, 1965.
R.S. Drago, Physical Methods in Chemistry, Saunders College, 1992.
K.J. Laidler, J.H. Meiser, Physical Chemistry, 2nd Edn., CBS, 1999.
W. Kemp, NMR in chemistry-A Multinuclear Introduction, McMillan, 1986.H. Kaur, Spectroscopy, 6 th Edn., Pragati Prakashan, 2011.
H. Gunther, NMR Spectroscopy, Wiley, 1995.
D.A. McQuarrie, J.D. Simon, Physical Chemistry: A Molecular Approach, University Science Books, 1997.
D.N. Sathyanarayan, Electronic Absorption Spectroscopy and Related Techniques, Universities Press, 2001.
D.N. Sathyanarayana, Vibrational Spectroscopy: Theory and Applications, New Age International, 2007
D.N. Sathyanarayana, Introduction To Magnetic Resonance Spectroscopy ESR,NMR,NQR, IK International, 2009.
SEMESTERS 1 AND 2
CH2P01 INORGANIC CHEMISTRY PRACTICAL-1
Credit: 3 Contact Lab Hours: 54+54=108
Separation and identification of two less familiar metal ions such as Tl, W, Se, Mo, Ce, Th, Ti, Zr, V, U and Li. Anions which need elimination not to be given. Minimum eight mixtures to be given.
Colorimetric estimation of Fe, Cu, Ni, Mn, Cr, NH4+, nitrate and phosphate ions.
Preparation and characterization complexes using IR, NMR and electronic spectra.
Tris (thiourea)copper(I) complex
Potassium tris (oxalate) aluminate (III).
Hexammine cobalt (III) chloride.
Tetrammine copper (II) sulphate.
Schiff base complexes of various divalent metal ions.
A.I. Vogel, G. Svehla, Vogel’s Qualitative Inorganic Analysis, 7th Edn., Longman,1996.
A.I. Vogel, A Text Book of Quantitative Inorganic Analysis, Longman, 1966.
I.M. Koltoff, E.B. Sandell, Text Book of Quantitative Inorganic analysis, 3rd Edn., McMillian, 1968.
V.V. Ramanujam, Inorganic Semimicro Qualitative Analysis, The National Pub.Co., 1974.
CH2P02 ORGANIC CHEMISTRY PRACTICAL-1
Credit: 3 Contact Lab Hours: 54+54=108
General methods of separation and purification of organic compounds such as:
TLC and Paper Chromatography
Separation of Organic binary mixtures by chemical/solvent separation methods
Separation of organic mixtures by TLC
Separation/ purification of organic mixtures by column chromatography
Drawing the structures of organic molecules and reaction schemes by ChemDraw, Symyx Draw and Chemsketch. Draw the structures and generate the IR and NMR spectra of the substrates and products in the following reactions:
Cycloaddition of diene and dienophile (Diels-Alder reaction)
Oxidation of primary alcohol to aldehyde and then to acid
Esterification of simple carboxylic acids
A.I. Vogel, A Textbook of Practical Organic Chemistry, Longman, 1974.
A.I. Vogel, Elementary Practical Organic Chemistry, Longman, 1958.
F.G. Mann, B.C Saunders, Practical Organic Chemistry, 4th Edn., Pearson Education India, 2009.
R. Adams, J.R. Johnson, J.F. Wilcox, Laboratory Experiments in Organic Chemistry, Macmillan, 1979.
CH2P03 PHYSICAL CHEMISTRY PRACTICAL-1
Credit: 3 Contact Lab Hours: 72+72 =144
(One question each from both parts A and B will be asked for the examination)
Verification of Freundlich and Langmuir adsorption isotherm: charcoal-acetic acid or charcoal-oxalic acid system.
Determination of the concentration of the given acid using the isotherms.
Construction of phase diagrams of simple eutectics.
Construction of phase diagram of compounds with congruent melting point: diphenyl amine-benzophenone system.
Effect of (KCl/succinic acid) on miscibility temperature.
Construction of phase diagrams of three component systems with one pair of partially miscible liquids.
Distribution coefficient of iodine between an organic solvent and water.
Distribution coefficient of benzoic acid between benzene and water.
Determination of the equilibrium constant of the reaction KI + I2 ↔ KI3
IV. Surface tension
Determination of the surface tension of a liquid by
Capillary rise method
Drop number method
Drop weight method
Determination of parachor values.
Determination of the composition of two liquids by surface tension measurements
Computational chemistry experiments
Experiments illustrating the capabilities of modern open source/free computational chemistry packages in computing single point energy, geometry optimization, vibrational frequencies, population analysis, conformational studies, IR and Raman spectra, transition state search, molecular orbitals, dipole moments etc.
Geometry input using Z-matrix for simple systems, obtaining Cartesian coordinates from structure drawing programs like Chemsketch.
J.B. Yadav, Advanced Practical Physical Chemistry, Goel Publishing House, 2001.
G.W. Garland, J.W. Nibler, D.P. Shoemaker, Experiments in Physical Chemistry, 8th Edn., McGraw Hill, 2009.
J.H. Jensen, Molecular Modeling Basics, CRC Press, 2010.
GAMESS documentation available from: http://www.msg.ameslab.gov/gamess/documentation.html