Abstract
Rapid technological advances in computing over the last decade have opened up new opportunities for the application of molecular orbital procedures to chemical problems. Coupled to the increase in raw speed and power of the hardware, incorporation of new methodology into the programs has brought dramatic improvements in the level of theory which may be applied to a given system.
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References
Pulay P (1987) in: Lawley KP (ed) Ab initio methods in quantum chemistry, vol 2, Wiley, New York, p 241
Schlegel HB (1981) in: Csizmadia IG, Daudel R (eds) Computational theoretical organic chemistry, Reidel, Dordrecht, p 129
Schlegel HB (1987) in: Lawley KP (ed) Ab initio methods in quantum chemistry, vol 1, Wiley, New York, p 249
Wilson S (1984) Electron correlation in molecules. Clarendon, Oxford
Carsky P, Urban M (1980) Ab initio calculations. Springer, Berlin Heidelberg New York
Møller C, Plesset MS (1934) Phys. Rev. 46: 618
Binkley JS, Pople JA (1975) Int. J. Quantum Chem. 9: 229
Scheiner S (1983) in: Wyn-Jones E, Gormally J (eds) Aggregation processes in solution. Elsevier Scientific, Amsterdam, p 462
Legon AC (1983) Ann. Rev. Phys. Chem. 34: 275
Dyke TR (1984) Top. Curr. Chem. 120: 85
Peterson Kl, Fraser GT, Nelson DD Jr, Klemperer W (1985) in: Bartlett RJ (ed) Comparison of ab initio quantum chemistry with experiment for small molecules. Reidel, New York, p 217
Millen DJ (1986) Int. J. Quantum Chem. 29: 191
Legon AC, Millen DJ (1987) Acc. Chem. Res. 20: 39
Miller RE (1988) Science 240: 447
Emsley J (1980) Chem. Soc. Rev. 9: 91
Weber A (ed) (1986) Structure and dynamics of weakly bound molecular complexes. D. Reidel Publishing Co., Dordrecht
Beyer A, Karpfen A, Schuster P (1984) Top. Curr. Chem. 120: 1
Newton, MD (1986) Transactions ACA 22: 1
Pople JA (1982) Faraday Discuss. Chem. Soc. 73: 7
Hinchliffe A (1985) J. Mol. Struct. (Theochem) 121: 201
Hinchliffe A (1983) J. Mol. Struct. (Theochem) 105: 335
Kurnig IJ, Szczesniak MM, Scheiner S (1986) J. Phys. Chem. 90: 4253
Latajka Z, Scheiner S (1984) J. Chem. Phys. 81: 4014
Latajka Z, Scheiner S (1984) J. Chem. Phys. 81: 2713
Szczesniak MM, Latajka Z, Scheiner S (1986) J. Mol. Struct. (Theochem) 135: 179
Alabart JR, Caballol R (1987) Chem. Phys. Lett. 141: 334
Jasien PG, Stevens WJ (1986) Chem. Phys. Lett. 130: 127
Brciz A, Karpfen A, Lischka H, Schuster P (1984) Chem. Phys. 89: 337
Goodwin EJ, Howard NW, Legon AC (1986) Chem. Phys. Lett. 131: 319
Howard NW, Legon AC (1987) J. Chem. Phys. 86: 6722
Howard NW, Legon AC (1988) J. Chem. Phys. 88: 4694
Legon AC, Willoughby LC (1983) Chem. Phys. 74: 127
Legon AC, Willoughby LC (1982) J. Chem. Soc. Commun. 997
Willoughby LC, Legon AC (1983) J. Phys. Chem. 87: 2085
Hinchliffe A (1984) J. Mol. Struct. (Theochem) 107: 361
Szczesniak MM, Scheiner S, Bouteiller Y (1984) J. Chem. Phys. 81: 5024
Del Bene J (1988) J. Phys. Chem. 92: 2874
Szczesniak MM, Scheiner S (1985) J. Chem. Phys. 83: 1778
Amos RD, Gaw JF, Handy NC, Simandiras ED, Somasundram K (1987) Theor. Chim. Acta 71: 41
Singh UC, Kollman PA (1984) J. Chem. Phys. 80: 353
Scheiner S (1983) J. Chem. Phys. 78: 599
Viswanathan R, Dyke TR (1982) J. Chem. Phys. 77: 1166
Cazzoli G, Favero PG, Lister DG, Legon AC, Millen DJ, Kisiel Z (1985) Chem. Phys. Lett. 117: 543
Goodwin EJ, Legon AC (1984) J. Chem. Soc, Faraday Trans. 2, 80: 51
Legon AC, Willoughby LC (1983) Chem. Phys. Lett. 95: 449
Legon AC, Willoughby LC (1982) Chem. Phys. Lett. 92: 333
Legon AC, Millen DJ, North HM (1987) Chem. Phys. Lett. 135: 303
Willoughby LC, Fillery-Travis AJ, Legon AC (1984) J. Chem. Phys. 81: 20
Bevan JW, Kisiel Z, Legon AC, Millen DJ, Rogers SC (1980) Proc. R. Soc. Lond. A372: 441
Kisiel Z, Legon AC, Millen DJ (1982) Proc. R. Soc. Lond. A381: 419
Kisiel Z, Legon AC, Millen DJ, Rogers SC (1983) J. Chem. Phys. 78: 2910
Buckingham AD, Fowler PW (1985) Can. J. Chem. 63: 2018
Buckingham AD, Fowler PW (1983) J. Chem. Phys. 79: 6426
Hurst GJB, Fowler PW, Stone AJ, Buckingham AD (1986) Int. J. Quantum Chem. 29: 1223
Legon AC, Millen DJ (1987) Chem. Soc. Rev. 16: 467
Brobjer JT, Murrell JN (1983) J. Chem. Soc, Faraday Trans. 2, 79: 1455
Rendell APL, Bacskay GB, Hush NS (1985) Chem. Phys. Lett. 117: 400
Spackman MA (1986) J. Chem. Phys. 85: 6587
Czerminski R (1987) Int. J. Quantum Chem. 31: 649
Herbine P, Dyke TR (1985) J. Chem. Phys. 83: 3768
Latajka Z, Scheiner S (1987) J. Comput. Chem. 5: 674
Boys SF, Bernardi R (1970) Mol. Phys. 19: 553
Johansson A, Kollman P, Rothenberg S (1973) Theor. Chim. Acta 29: 169
Morokuma K, Kitaura K (1981) in: Politzer P, Truhlar DG (ed) Chemical applications of atomic and molecular electrostatic potentials, Plenum, New York, p 215
Kolos W (1979) Theor. Chim. Acta 51: 219
Kolos W (1980) Theor. Chim. Acta 54: 187
Alagona G, Ghio C, Cammi R, Tomasi J (1987) Int. J. Quantum Chem. 32: 207
Gutowski M, van Duijneveldt FB, Chalasinski G, Piela L (1987) Mol. Phys. 61: 233
Gutowski M, van Duijneveldt FB, Chalasinski G, Piela L (1986) Chem. Phys. Lett. 129: 325
Leclercq JM, Allavena M, Bouteiller Y (1983) J. Chem. Phys. 78: 4606
Cammis R, Bonaccorsi R, Tomasi J (1985) Theor. Chim. Acta 68: 271
Alagona G, Ghio C, Cammi R, Tomasi J (1987) Int. J. Quantum Chem. 32: 227
Ostlund NS, Merrifield DL (1976) Chem. Phys. Lett. 39: 612
Kurdi L, Kochanski E, Diercksen GHF (1985) Chem. Phys. 92: 287
Wells BH, Wilson S (1983) Mol. Phys. 50: 1295
Wells BH, Wilson S (1985) Mol. Phys. 54: 787
Hobza P, Schneider B, Sauer J, Carsky P, Zahradnik R (1987) Chem. Phys. Lett. 134: 418, 553
Chalasinski G, Gutowski M (1985) Mol. Phys. 54: 1173
Gutowski M, van Lenthe JH, Verbeek J, van Duijneveldt FB, Chalasinski G (1986) Chem. Phys. Lett. 124: 370
van Lenthe JH, van Duijneveldt-van de Rijdt JGCM, van Duijneveldt FB (1987) in: Lawley KP (ed) Ab initio methods in quantum chemistry, Vol II, Wiley, New York, p 521
Szczesniak MM, Scheiner S (1986) J. Chem. Phys. 84: 6328
Cole SJ, Szalewicz K, Purvis GD III, Bartlett RJ (1986) J. Chem. Phys. 84: 6833
Dacre D (1978) Mol. Phys. 36: 541
Karlström G, Sadlej AJ (1982) Theor. Chim. Acta 61: 1
Fowler PW, Buckingham AD (1983) Mol. Phys. 50: 1349
Tolosa Arroyo S, Garcia JE, Olivares del Valle FJ (1986) J. Mol. Struct. 136: 99
Latajka Z, Scheiner S (1987) Chem. Phys. Lett. 140: 338
Latajka Z, Scheiner S (1987) J. Chem. Phys. 87: 1194
Szczesniak MM, Scheiner S (1988) Coll. Czech. Chem. Commun. 53: 2214
Pine AS, Howard BJ (1986) J. Chem. Phys. 84: 590
Pine AS, Lafferty WJ, Howard BJ (1984) J. Chem. Phys. 81: 2939
Howard BJ, Dyke TR, Klemperer W (1984) J. Chem. Phys. 81: 5417
Dyke TR, Howard BJ, Klemperer W (1972) J. Chem. Phys. 56: 2442
Karpfen A, Beyer A, Schuster P (1983) Chem. Phys. Lett. 102: 289
Frisch MJ, Pople JA, Del Bene JE (1985) J. Phys. Chem. 89: 3664
Gaw JF, Yamaguchi Y, Vincent MA, Schaefer, HF III (1984) J. Am. Chem. Soc. 106: 3133
Kofranek M, Lischka H, Karpfen A (1988) Chem. Phys. 121: 137
Michael DW, Dykstra CE, Lisy JM (1984) J. Chem. Phys. 81: 5998
Del Bene JE (1987) J. Chem. Phys. 86: 2110
Redmon MJ, Binkley JS (1987) J. Chem. Phys. 87: 969
Latajka Z, Scheiner S (1987) J. Comput. Chem. 5: 663
Allavena M, Silvi B, Cipriani J (1982) J. Chem. Phys. 76: 4573
Votava Chr, Ahlrichs R, Geiger A (1983) J. Chem. Phys. 78: 6841
Latajka Z, Scheiner S (1988) Chem. Phys. 122: 413
Hobza P, Sauer J (1984) Theor. Chim. Acta 65: 279
Hobza P, Carsky P, Zahradnik R (1979) Coll. Czech. Chem. Commun. 44: 3458
Hobza P, Zahradnik R (1981) Chem. Phys. Lett. 82: 473
Rank DH, Sitaram P, Flickman WA, Wiggins TA (1963) J. Chem. Phys. 39: 2673
Janda KC, Steed JM, Novick SE, Klemperer WG (1977) J. Chem. Phys. 67: 5162
Hobza P, Szczesniak MM, Latajka Z (1980) Chem. Phys. Lett. 74: 248
Bumgarner RE, Kukolich SG (1987) J. Chem. Phys. 86: 1083
Ohashi N, Pine AS (1984) J. Chem. Phys. 81: 73
Scheiner S (1980) Theor. Chim. Acta 57: 71
Morokuma K, Pederson L (1968) J. Chem. Phys. 48: 3275
Thiel W (1978) Theor. Chim. Acta 48: 357
Dyke TR, Mack KM, Muenter JS (1977) J. Chem. Phys. 66: 498
Dyke TR, Muenter JS (1974) J. Chem. Phys. 60: 2929
Dyke TR (1977) J. Chem. Phys. 66: 492
Odutola JA, Dyke TR (1980) J. Chem. Phys. 72: 5062
Odutola JA, Hu TA, Prinslow D, O’dell SE, Dyke TR (1988) J. Chem. Phys. 88: 5352
Yoon BJ, Morokuma K, Davidson ER (1985) J. Chem. Phys. 83: 1223
Newton MD (1983) J. Phys. Chem. 87: 4288
Newton MD (1983) Acta Cryst. B39: 104
Newton MD, Kestner NR (1983) Chem. Phys. Lett. 94: 198
Kolos W (1979) Theor. Chim. Acta 51: 219
Kolos W (1980) Theor. Chim. Acta 54: 187
Zahradnik R, Hobza P (1986) Int. J. Quantum Chem. 29: 663
Roszak S, Sokalski WA, Hariharan PC, Kaufman JJ (1986) Theor. Chim. Acta 70: 81
Alagona G, Ghio C, Cammi R, Tomasi J (1987) Int. J. Quantum Chem. 32: 227
Mayer I, Vibok A (1987) Chem. Phys. Lett. 140: 558
Baum JO, Finney JL (1985) Mol. Phys. 55: 1097
Singh UC, Kollman PA (1985) J. Chem. Phys. 83: 4033
Del Bene JE, Mettee HD, Frisch MJ, Luke BT, Pople JA (1983) J. Phys. Chem. 87: 3279
Frisch MJ, Del Bene JE, Binkley JS, Schaefer HF III (1986) J. Chem. Phys. 84: 2279
Harrison RJ, Bartlett RJ (1986) Int. J. Quantum Chem., QCS 20: 437
Hobza P, Schneider B, Carsky P, Zahradnik R (1986) J. Mol. Struct. (Theochem) 138: 377
Fernandez PF, Ortiz JV, Walters EA (1986) J. Chem. Phys. 84: 1653
Woodbridge EL, Tso T-L, McGrath MP, Hehre WJ, Lee EKC (1986) J. Chem. Phys. 85: 6991
Arnos RD (1986) Chem. Phys. 104: 145
Chin S, Ford TA (1985) J. Mol. Struct. (Theochem) 133: 193
Odutola JA, Dyke TR, Howard BJ, Muenter JS (1979) J. Chem. Phys. 70: 4884
Cook KD, Taylor JW (1979) Int. J. Mass Spectr. Ion Phys. 30: 345
Fraser GT, Nelson DD Jr, Charo A, Klemperer W (1985) J. Chem. Phys. 82: 2535
Nelson DD Jr, Fraser GT, Klemperer W (1985) J. Chem. Phys. 83: 6201
Nelson DD Jr, Fraser GT, Klemperer W (1987) Science 238: 1670
Nelson DD Jr, Klemperer W, Fraser GT, Lovas FJ, Suenram RD (1987) J. Chem. Phys. 87: 6364
Nelson DD Jr, Klemperer W (1987) J. Chem. Phys. 87: 139
Latajka Z, Scheiner S (1986) J. Chem. Phys. 84: 341
Liu S-Y, Dykstra CE, Kolenbrander K, Lisy JM (1986) J. Chem. Phys. 85: 2077
Sagarik KP, Ahlrichs R, Brode S (1986) Mol. Phys. 57: 1247
Sadlej J, Lapinski L (1986) J. Mol. Struct. (Theochem) 139: 233
Latajka Z, Scheiner S (1987) J. Comput. Chem. 5: 674
Carnovale F, Peel JB, Rothwell RG (1986) J. Chem. Phys. 85: 6261
Snels M, Fantoni R, Sanders R, Meerts WL (1987) Chem. Phys. 115: 79 b) Süzer S, Andrews L (1987) J. Chem. Phys. 87: 5131
Sandorfy C (1984) Top. Curr. Chem. 120: 41
Hadzi D, Bratos S (1976) in: Schuster P, Zundel G, Sandorfy C (eds) The hydrogen bond — Recent developments in theory and experiments, North-Holland, Amsterdam, p 565
Kurnig IJ, Szczesniak MM, Scheiner S (1987) J. Chem. Phys. 87: 2214
Guelachvili G (1976) Opt. Commun. 19: 150
Pine AS, Lafferty WJ (1983) J. Chem. Phys. 78: 2154
Curtiss LA, Pople JA (1976) J. Mol. Spectrosc. 61: 1
Andrews L (personal communication)
Szczesniak MM, Scheiner S (1986) Chem. Phys. Lett. 131: 230
van Thiel M, Becker EP, Pimentel GC (1957) J. Chem. Phys. 27: 486
Tursi AJ, Nixon ER (1970) J. Chem. Phys. 52: 1521
Zilles BA, Person WB (1983) J. Chem. Phys. 79: 65
Swanton DJ, Bacskay GB, Hush NS (1983) Chem. Phys. 82: 303
Swanton DJ, Bacskay GB, Hush NS (1984) Chem. Phys. 83: 69
Nelander B (1978) J. Chem. Phys. 69: 3870
Bentwood RM, Barnes AJ, Orville-Thomas WJ (1980) J. Mol. Spectrosc. 84: 391
Nelander B (1988) J. Chem. Phys. 88: 5254
Wuelfert S, Herren D, Leutwyler S (1988) J. Chem. Phys. 88: 5256
Barnes AJ, Bentwood RM, Wright MP (1984) J. Mol. Struct. 118: 97
Sadlej J, Lapinski L (1986) J. Mol. Struct. (Theochem) 139: 223
Yeo GA, Ford TA (1986) S.-Afr. J. Chem. 39: 243
Somasundram K, Amos RD, Handy NC (1986) Theor. Chim. Acta 69: 491
Latajka Z, Scheiner S (1987) J. Chem. Phys. 87: 5928
Ayers GP, Pullin ADE (1976) Spectrochim. Acta Part A 32: 1641
Thomas RK (1975) Proc. Roy. Soc. A344: 579
Ault BS, Pimentel GC (1973) J. Phys. Chem. 77: 57
Bevan JW, Legon AC, Millen DJ, Rogers SC (1975) J. Chem. Soc. Chem. Commun. 341
Bertie JE, Falk MV (1973) Can. J. Chem. 51: 1713
Bouteiller Y, Allavena M, Leclercq JM (1981) Chem. Phys. Lett. 84: 361
Legon AC, Millen DJ (1982) Faraday Discuss. Chem. Soc. 73: 71
Arnold J, Millen DJ (1965) J. Chem. Soc. 503: 510
Stepanov BI (1945) Zh. Fiz. Khim. 19: 507; (1946) 20: 907
Bouteiller Y, Guissani Y (1980) Chem. Phys. Lett. 69: 280
Bouteiller Y, Mijoule C, Szczesniak MM, Scheiner S (1988) J. Chem. Phys. 88: 4861
Bouteiller Y, Mijoule C, Karpfen A, Lischka H, Schuster P (1987) J. Phys. Chem. 91: 4464
Barnes AJ, Kuzniarski JNS, Mielke Z (1984) J. Chem. Soc, Faraday Trans 2 80: 455
Barnes AJ, Wright MP (1986) J. Chem. Soc, Faraday Trans 2 82: 165
Arlinghaus RT, Andrews L (1984) J. Chem. Phys. 81: 4341
Szczesniak MM, Kurnig IJ, Scheiner S (1988) J. Chem. Phys. 89: 3131
Barnes AJ, Beech TR, Mielke Z (1984) J. Chem. Soc, Faraday Trans 2 80: 455
Millen DJ, Schrems O (1983) Chem. Phys. Lett. 101: 320
Bertie JE, Millen DJ (1965) J. Chem. Soc 497
Lassegues JC, Huong PV (1972) Chem. Phys. Lett. 17: 444
Barnes AJ, Wright MP (1986) J. Mol. Struct. (Theochem) 135: 21
Ault BS, Pimentel GC (1975) J. Phys. Chem. 79: 621
Del Bene JE, Pople JA (1971) J. Chem. Phys. 55: 2296
Swepston PN, Colby S, Sellers HL, Schäfer L (1980) Chem. Phys. Lett. 72: 364
Clark JH, Emsley J, Jones DJ, Overill RE (1981) J. Chem. Soc. Dalton Trans. 1219
Liu S-Y, Michael DW, Dykstra CE, Lisy JM (1986) J. Chem. Phys. 84: 5032
Scuseria GE, Schaefer HF III (1986) Chem. Phys. 107: 33
Kolenbrander KD, Dykstra CE, Lisy JM (1988) J. Chem. Phys. 88: 5995
Engdahl A, Nelander B (1987) J. Chem. Phys. 86: 4831
Dyke TR, Muenter JS (1972) J. Chem. Phys. 57: 5011
Wülfcrt S, Herren D, Leutwyler S (1987) J. Chem. Phys. 86: 3751
Honegger E, Leutwyler S (1988) J. Chem. Phys. 88: 2582
a) Clementi E, Kolos W, Lie GC, Ranghino G (1980) Int. J.Quantum Chem. 17: 377 b) Koehler JEH, Saenger W, Lesyng B (1987) J. Comput. Chem. 8: 1090
Andrews L (1984) J. Phys. Chem. 88: 2940
Johnson GL, Andrews L (1982) J. Am. Chem. Soc. 104: 3043
Hopkins GA, Maroncelli M, Nibler JW, Dyke TR (1983) Chem. Phys. Lett. 114: 97
Maroncelli M, Hopkins GA, Nibler JW, Dyke TR (1985) J. Chem. Phys. 83: 2129
Buxton LW, Campbell EJ, Flygare WH (1981) Chem. Phys. 56: 399
Georgiou K, Legon AC, Millen DJ, Mjoberg PH (1985) Proc. Roy. Soc. London A399: 377
Jucks KW, Miller RE (1988) J. Chem. Phys. 88: 2196
Ruoff RS, Emilsson T, Klots TD, Chuang C, Gutowsky HS (1988) J. Chem. Phys. 89: 138
Anex DS, Davidson ER, Douketis C, Ewing GE (1988) J. Phys. Chem. 92: 2913
Pettit BA, Boyd RJ, Edgecombe KE (1982) Chem. Phys. Lett. 89: 478
Tse JS (1982) Chem. Phys. Lett. 92: 144
Kofranek M, Karpfen A, Lischka H (1987) Chem. Phys. 113: 53
Kofranek M, Lischka H, Karpfen A (1987) Mol. Phys. 61: 1519
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Scheiner, S. (1991). Ab Initio Studies of Hydrogen Bonding. In: Maksić, Z.B. (eds) Theoretical Treatment of Large Molecules and Their Interactions. Perspectives in Antisense Science, vol 139. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-58183-0_6
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