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AMSOL Manual in Pdf Form Version 7.1 Manual by Gregory D. Hawkins*, David J. Giesen*, Gillian C. Lynch*, Candee C. Chambers*, Ivan Rossi*, Joey W. Storer*, Jiabo Li*, Tianhai Zhu*, Jason D. Thompson*, Paul Winget*, Benjamin J. Lynch*, Daniel Rinaldi**, Daniel A. Liotard***, Christopher J. Cramer*, and Donald G. Truhlar*. * Department of Chemistry, University of Minnesota Minneapolis, Minnesota 55455-0431, USA ** Laboratoire de Chimie Theorique, Universite de Nancy I Vandoeuvre-Nancy 54506, France *** Laboratoire de Physico-Chimie Theorique, Universite de Bordeaux 33405 Talence, France AMSOL-version 7.1 by Gregory D. Hawkins, David J. Giesen, Gillian C. Lynch, Candee C. Chambers, Ivan Rossi, Joey W. Storer, Jiabo Li, Tianhai Zhu, Jason D. Thompson, Paul Winget, Benjamin J. Lynch, Daniel Rinaldi, Daniel A. Liotard, Christopher J. Cramer, and Donald G. Truhlar. based in part on AMPAC, version 2.1 by D. A. Liotard, E. F. Healy, J. M. Ruiz, and M. J. S. Dewar and on EF by Frank Jensen Date of release of AMSOL-version 7.1: December 6, 2004 Date of most recent update to this manual: May 11, 2010 Copyright© 1992-2004 Regents of the University of Minnesota. All Rights Reserved AMSOL v. 7.1 Page ii Table of Contents 1. Licensing..........................................................1 AMSOL - version 7.1 is licensed under the Apache License, Version 2.0. The manual of AMSOL - version 7.1 is licensed under CC-BY-4.0..........1 Publications of results obtained with the AMSOL - version 7.1 software should cite the program and/or the article describing the program......1 No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied......................1 The use of the AMSOL - version 7.1 implies acceptance of the terms of the licenses...........................................................1 2. INTRODUCTION TO AMSOL..............................................2 2.1. Introduction to AMSOL......................................... 2 2.2. General SMx Models............................................ 3 2.3. SRP Models.................................................... 7 2.4. Accuracy Obtained in SMx Free Energies of Solvation........... 8 2.5. CM1 Models................................................... 10 2.6. CM2 Models................................................... 11 2.7. CM3 Models................................................... 11 2.7. SMx and CMx Notation......................................... 11 2.8. Availablilty of analytic gradients........................... 16 3. BIBLIOGRAPHY......................................................17 3.1. Suggested References......................................... 17 3.2. Bibliography: Univ. of Minnesota Papers on Solvation Models.. 21 4. SMx AND CMx MODELS................................................22 4.1. Analyzing the NDDO Density Matrix............................ 22 4.1.1. Population Analysis and Bond Orders...................... 22 4.1.2. Mulliken Analysis in the Zero-Overlap Approximation...... 22 4.1.3. Mulliken Analysis in a De-Orthogonalized Basis........... 23 4.1.4. Bond Order............................................... 23 4.1.5. Bibliography............................................. 24 4.1.6. References............................................... 24 4.2. Geometry Optimization........................................ 25 4.2.1. Overview................................................. 25 4.2.2. The Eigenvector Following Method for Optimization........ 27 4.2.3. The Trust Optimizer...................................... 31 4.2.4. Convergence of Geometry Optimizations.................... 31 4.2.5. Suggested Strategy for Geometry Optimizations............ 35 5. PROGRAM OVERVIEW..................................................37 5.1. Description and Organization of Code......................... 37 5.2. Files in Distribution........................................ 38 5.3. Execution.................................................... 43 5.4. Installation................................................. 44 5.4.1. FORTRAN compiler comments............................... 45 6. USAGE AND KEYWORD EXPLANATIONS....................................47 6.1. General Usage Comments....................................... 47 6.2. Automatic Input Files, Time Limits, and Restarts............. 50 6.3. Keywords..................................................... 51 6.3.1. Keyword ALPHA=x.......................................... 51 6.3.2. Keyword AREAS............................................ 52 6.3.3. Keyword ASA.............................................. 52 6.3.4. Keyword BETA=x........................................... 52 6.3.5. Keyword BFGS............................................. 52 6.3.6. Keyword CART............................................. 52 AMSOL v. 7.1 Page iii 6.3.7. Keyword CM1.............................................. 53 6.3.8. Keyword CM2.............................................. 53 6.3.9. Keyword CM3.............................................. 53 6.3.10. Keyword CS1............................................. 54 6.3.11. Keyword CS2.............................................. 54 6.3.12. Keyword CS3.............................................. 54 6.3.13. Keyword DDMAX=y (EF keyword)............................. 54 6.3.14. Keyword DDMIN=x (EF keyword)............................. 54 6.3.15. Keyword DERINU........................................... 55 6.3.16. Keyword DERISA........................................... 55 6.3.17. Keyword DEV (Developer keyword).......................... 55 6.3.18. Keyword DFP.............................................. 55 6.3.19. Keyword DIELEC (Developer keyword)....................... 56 6.3.20. Keyword DMAX=x (EF keyword).............................. 56 6.3.21. Keyword DOTS............................................. 56 6.3.22. Keyword EFOLLOW (EF keyword)............................. 56 6.3.23. Keyword EXTCM (Developer keyword)........................ 57 6.3.24. Keyword EXTM............................................. 57 6.3.25. Keyword EXTSM (Developer keyword)........................ 58 6.3.26. Keyword FACARB=x.xx...................................... 59 6.3.27. Keyword FEHALO=x.xx...................................... 59 6.3.28. Keyword FOCK............................................. 59 6.3.29. Keyword FORWRD........................................... 59 6.3.30. Keyword GAMMA=x.......................................... 59 6.3.31. Keyword GCOMP............................................ 59 6.3.32. Keyword GEPOL............................................ 59 6.3.33. Keyword HESS=x (EF keyword).............................. 60 6.3.34. Keyword INPUT............................................ 60 6.3.35. Keyword IOFR=x........................................... 60 6.3.36. Keyword IUPD=x (EF keyword).............................. 60 6.3.37. Keyword KICK=x........................................... 60 6.3.38. Keyword MODE=x (EF keyword).............................. 61 6.3.39. Keyword MSURFT........................................... 61 6.3.40. Keyword MULLIK........................................... 61 6.3.41. Keyword NDIVCD=x......................................... 61 6.3.42. Keyword NDIVEP=x......................................... 61 6.3.43. Keyword NDOTCD=x......................................... 61 6.3.44. Keyword NDOTEP=x......................................... 61 6.3.45. Keyword NOFOC............................................ 61 6.3.46. Keyword NOINP............................................ 62 6.3.47. Keyword NONR (EF keyword)................................ 62 6.3.48. Keyword NOPRINTGEOM...................................... 62 6.3.49. Keyword NOPRINTCOUL...................................... 62 6.3.50. Keyword NOPRINTRAD....................................... 62 6.3.51. Keyword NOPRINTPOL....................................... 62 6.3.52. Keyword NOTRUS........................................... 62 6.3.53. Keyword NOVOL............................................ 62 6.3.54. Keyword OMIN=x (EF keyword).............................. 62 6.3.55. Keyword PRECISE.......................................... 62 6.3.56. Keyword PRINTGEOM........................................ 63 6.3.57. Keyword PRINTCOUL........................................ 63 6.3.58. Keyword PRINTRAD......................................... 63 6.3.59. Keyword PRINTPOL......................................... 63 6.3.60. Keyword RAD=x (Developer keyword)........................ 63 6.3.61. Keyword RECALC=x......................................... 63 6.3.62. Keyword RESTART.......................................... 64 6.3.63. Keyword RMAX=y (EF keyword).............................. 64 AMSOL v. 7.1 Page iv 6.3.64. Keyword RMIN=x (EF keyword).............................. 64 6.3.65. Keyword RSCAL (EF keyword)............................... 64 6.3.66. Keyword SCFCRT=x......................................... 64 6.3.67. Keyword SM1.............................................. 64 6.3.68. Keyword SM1a............................................. 65 6.3.69. Keyword SM2.............................................. 65 6.3.70. Keyword SM2.1............................................ 66 6.3.71. Keyword SM2.2............................................ 66 6.3.72. Keyword SM2.2PDA......................................... 66 6.3.73. Keyword SM3.............................................
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