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130 C.2. CONFORATEstop1011 write(6,*) ’Error reading "Electronic Degeneracy, ’&,’Degeneracy-Delta Energy Reactant-B"’stop1012 write(6,*) ’Error reading "Electronic Degeneracy, ’&,’Number of States TS"’stop1013 write(6,*) ’Error reading "Electronic Degeneracy, ’&,’Degeneracy-Delta TS"’stop1014 write(6,*) ’Error reading "Number of Temperatures"’stop1015 write(6,*) ’Error reading "Temperatures"’stop1016 write(6,*) ’Error reading "Number of conformer REACT-A"’stop1017 write(6,*) ’Error reading "Number of conformer REACT-B"’stop1018 write(6,*) ’Error reading "Number of conformer TS"’stopC --------------------------ERROR REPORT----------------------------------endsubroutine readconf(n,num,ener,asl,coord,dmir,w,ansym,lin,amas)implicit double precision(a-h,o-z)inclu<strong>de</strong> ’data.h’common /tempt/ temp(ntemps),ntempcommon /iops/ iop1,iop2,iop3,iop4,iop5,iop6,iop7logical vltscommon/lts/ vltscommon/coef/ ct(nconfs,ntemps),ct_mt(nconfs,ntemps)dimension xcm(nconfs),ycm(nconfs),zcm(nconfs)dimension coord(nconfs,natoms,3)dimension dmir(nconfs,3), w(nconfs,nfreqs)character * 2 asymb(104),asl(nconfs,natoms)character * 2 asymbol(natoms)dimension ams(104),isymbol(natoms)dimension ffcc(3*natoms,3*natoms),amas(nconfs,natoms)character *80 stringCCarray of atomic symbols (D: Deuterium i=104)data (asymb(i),i=1,104) /* ’H ’,’He’,’Li’,’Be’,’B ’,’C ’,’N ’,’O ’,’F ’,’Ne’,* ’Na’,’Mg’,’Al’,’Si’,’P ’,’S ’,’Cl’,’Ar’,* ’K ’,’Ca’,’Sc’,’Ti’,’V ’,’Cr’,’Mn’,’Fe’,’Co’,’Ni’,’Cu’,* ’Zn’,’Ga’,’Ge’,’As’,’Se’,’Br’,’Kr’,* ’Rb’,’Sr’,’Y ’,’Zr’,’Nb’,’Mo’,’Tc’,’Ru’,’Rh’,’Pd’,’Ag’,* ’Cd’,’In’,’Sn’,’Sb’,’Te’,’I ’,’Xe’,* ’Cs’,’Ba’,’La’,’Ce’,’Pr’,’Nd’,’Pm’,’Sm’,’Eu’,’Gd’,’Tb’,* ’Dy’,’Ho’,’Er’,’Tm’,’Yb’,’Lu’,’Hf’,’Ta’,’W ’,’Re’,* ’Os’,’Ir’,’Pt’,’Au’,’Hg’,’Tl’,’Pb’,’Bi’,’Po’,’At’,’Rn’,* ’Fr’,’Ra’,’Ac’,’Th’,’Pa’,’U’,’Np’,’Pu’,’Am’,’Cm’,’Bk’,* ’Cf’,’Es’,’Fm’,’Md’,’No’,’Lr’,’D’/
C. Programas 131data (ams(i),i=1,54) /* 1.007825d+00,4.0026d+00,7.01600d+00,9.01218d+00,11.00931d+00,* 12.0d+00,14.00307d+00,15.99491d+00,18.99840d+00,19.99244d+00,* 22.9898d+00,23.98504d+00,26.98153d+00,27.97693d+00,* 30.97376d+00,31.97207d+00,34.96885d+00,39.948d+00,* 38.96371d+00,39.96259d+00,44.95592d+00,47.90d+00,50.9440d+00,* 51.9405d+00,54.9381d+00,55.9349d+00,58.9332d+00,57.9353d+00,* 62.9298d+00,63.9291d+00,68.9257d+00,73.9219d+00,74.9216d+00,* 79.9165d+00,78.9183d+00,83.9115d+00,* 84.9117d+00,87.9056d+00,89.9054d+00,89.9043d+00,92.9060d+00,* 97.9055d+00,97.0d+00,101.9037d+00,102.9048d+00,105.9032d+00,* 106.9041d+00,113.9036d+00,114.9041d+00,119.9022d+00,* 120.9038d+00,129.9067d+00,126.9044d+00,131.9042d+00/data (ams(i),i=55,104) /* 132.9054d+00,137.9052d+00,138.9063d+00,139.9054d+00,* 140.9076d+00,141.9077d+00,144.9127d+00,151.9197d+00,* 152.9212d+00,157.9241d+00,158.9253d+00,163.9292d+00,* 164.9303d+00,165.9303d+00,168.9342d+00,173.9389d+00,* 174.9408d+00,179.9465d+00,180.9480d+00,183.9509d+00,* 186.9557d+00,191.9615d+00,192.9629d+00,194.9648d+00,* 196.9665d+00,201.9706d+00,* 204.9744d+00,207.9766d+00,208.9804d+00,208.9824d+00,* 209.9871d+00,222.0176d+00,* 223.0197d+00,226.0254d+00,* 227.0278d+00,232.0381d+00,231.0359d+00,238.0508d+00,* 237.0482d+00,244.0642d+00,243.0614d+00,247.0703d+00,* 247.0703d+00,251.0796d+00,252.0829d+00,257.0751d+00,* 258.0986d+00,259.1009d+00,260.1053d+00,2.0141d+00/C Energyread(5,*,ERR=1000) enerC Cartesian coordinatesread(5,*,ERR=1001) (asymbol(k),(coord(n,k,j),j=1,3),k=1,num)C write(6,*) (asymbol(k),(coord(n,k,j),j=1,3),k=1,num)do i=1,numasl(n,i)=asymbol(i)enddodo hi=1,numdo j=1,104if(asymbol(hi).eq.asymb(j)) isymbol(hi)=jenddoenddodo j=1,numamas(n,j)=ams(isymbol(j))enddoCC do k=1,numC write(6,30) asl(n,k),(coord(n,k,j),j=1,3)C enddoCC ’if’ for atomnsif (num.gt.1) thenC Lineal or Non-Linearread(5,10,ERR=1002) stringif (0.ne.in<strong>de</strong>x(string,’LINEAL’)) then
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VANTONIO FEZNÁNDEZ RAMOS Y SAULO A
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Índice general1. Introducción y o
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XIIÍNDICE DE FIGURAS3.4. Confórme
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Capítulo 1Introducción y objetivo
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1. Introducción y objetivos 3su ef
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1. Introducción y objetivos 5Tabla
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1. Introducción y objetivos 7algun
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1. Introducción y objetivos 91.3.
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1. Introducción y objetivos 11Tabl
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1. Introducción y objetivos 13la p
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1. Introducción y objetivos 15C 8
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1. Introducción y objetivos 17Tabl
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1. Introducción y objetivos 19C 8
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1. Introducción y objetivos 21Figu
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1. Introducción y objetivos 23medi
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Capítulo 2Métodos teóricosPara a
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2. Métodos teóricos 27Sin embargo
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2. Métodos teóricos 29mínimo. Mi
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2. Métodos teóricos 31podrán omi
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2. Métodos teóricos 33Para poder
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2. Métodos teóricos 35esférica d
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2. Métodos teóricos 37recibe el n
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2. Métodos teóricos 39Las integra
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2. Métodos teóricos 41electrón l
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2. Métodos teóricos 43son de áto
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2. Métodos teóricos 45e INDO. Sin
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2. Métodos teóricos 47centros y c
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2. Métodos teóricos 492.3.3. Mét
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2. Métodos teóricos 51cierto tama
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2. Métodos teóricos 53Teorema var
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2. Métodos teóricos 55el funciona
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2. Métodos teóricos 57• Por úl
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2. Métodos teóricos 59este nivel
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2. Métodos teóricos 61transición
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2. Métodos teóricos 63generalizad
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2. Métodos teóricos 65expresión
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2. Métodos teóricos 67(o 2) rotac
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2. Métodos teóricos 69partición
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2. Métodos teóricos 71en un incre
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2. Métodos teóricos 73La segunda
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76 3.1. Superficie de energía pote
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78 3.1. Superficie de energía pote
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Page 98 and 99: Tabla 3.2: Energías en kcal/mol y
Page 104 and 105: Figura 3.9: Estructuras conformacio
Page 106 and 107: Tabla 3.3: Energías y principales
Page 108 and 109: 94 3.2. Cálculos de dinámica dire
Page 114 and 115: 100 3.2. Cálculos de dinámica dir
Page 117 and 118: Apéndice AMétodo simplex descende
Page 119: A. Método simplex descendente mult
Page 122 and 123: 108el que se encuentra en favor de
Page 124 and 125: 110 C.1. MORATE2end programCsubrout
Page 126 and 127: 112 C.1. MORATE2if (i.eq.icurt.or.i
Page 128 and 129: 114 C.2. CONFORATE& ,wts(nconfs,nfr
Page 130 and 131: 116 C.2. CONFORATEC TSif (nat_ts.gt
Page 132 and 133: 118 C.2. CONFORATECCCCif (iop6.eq.1
Page 134 and 135: 120 C.2. CONFORATEakp_vtst(n,i)=ct(
Page 136 and 137: 122 C.2. CONFORATECCwrite(6,30) tem
Page 138 and 139: 124 C.2. CONFORATEC Compute traslat
Page 140 and 141: 126 C.2. CONFORATEC Read input data
Page 142 and 143: 128 C.2. CONFORATECCCCenddoelsewrit
Page 146 and 147: 132 C.2. CONFORATElin=0C write(6,*)
Page 148 and 149: 134 C.2. CONFORATE& ,numsta,numstb,
Page 150 and 151: 136 C.2. CONFORATEwrite(6,33) (dmir
Page 152 and 153: 138 C.2. CONFORATEendC Compute the
Page 154 and 155: 140 C.2. CONFORATEC Full F matrixdo
Page 156 and 157: 142 C.2. CONFORATE* NAGOYA UNIVERSI
Page 158 and 159: 144 C.2. CONFORATE* * * * * * * * *
Page 160 and 161: 146 C.2. CONFORATEDO 400 J=1,N400 V
Page 162 and 163: 148 C.2. CONFORATE298. 63.0843 # Co
Page 165 and 166: Bibliografía[1] C. Funk, “On the
Page 167 and 168: BIBLIOGRAFÍA 153[24] A. Verloop, A
Page 169 and 170: BIBLIOGRAFÍA 155[47] D. Hartree,
Page 171: BIBLIOGRAFÍA 157G. Liu, A. Liashen
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