IRC calculation: Difference between revisions
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New page: == Introduction to IRC calculations == IRC is short for "intrinsic reaction coordinate". It means the lowest energy path from an energy minimum over a transition state and to a minimum on ... |
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== Introduction to IRC calculations == | == Introduction to IRC calculations == | ||
IRC is short for "intrinsic reaction coordinate". It means the lowest energy path from an energy minimum over a transition state and to a minimum on the other side. | IRC is short for "intrinsic reaction coordinate". It means the lowest energy path from an energy minimum over a transition state and to a minimum on the other side. | ||
Latest revision as of 13:27, 29 July 2009
go back to Main Page, Computational Resources, Computational Codes, GAUSSIAN
Introduction to IRC calculations[edit]
IRC is short for "intrinsic reaction coordinate". It means the lowest energy path from an energy minimum over a transition state and to a minimum on the other side. An IRC calculation starts by reading the TS geometry and the corresponding force constants and thereafter it evolves towards the reactant and the product minimum.
An input example[edit]
%mem=720MB
%chk=irc.chk
#p irc=rcfc b3lyp/genecp
irc calculation from TS
0 1
76 0 1.189379 -0.031385 0.000003
6 0 1.854439 1.797331 -0.000292
6 0 -0.778197 0.811276 -0.000132
6 0 0.791541 -0.757968 -1.757567
8 0 2.253960 2.882867 -0.000469
8 0 -1.277919 1.911456 -0.000309
8 0 0.506620 -1.187037 -2.799938
6 0 0.791515 -0.757439 1.757786
6 0 2.963108 -0.839116 0.000146
8 0 0.506576 -1.186196 2.800281
8 0 4.013448 -1.318569 0.000243
1 0 -3.231508 1.556656 -1.198931
6 0 -3.608152 0.537685 -1.243217
7 0 -3.208759 -0.166381 0.000029
1 0 -4.701546 0.521637 -1.320457
1 0 -3.164626 0.010722 -2.088898
6 0 -3.608148 0.538071 1.243057
6 0 -3.626594 -1.585341 0.000248
8 0 -1.574263 -0.352957 0.000057
1 0 -4.701542 0.522049 1.320306
1 0 -3.231502 1.557027 1.198453
1 0 -3.164619 0.011371 2.088900
1 0 -4.720931 -1.636306 0.000234
1 0 -3.222209 -2.066885 0.890557
1 0 -3.222172 -2.067168 -0.889890
@/home/tfjermestad/basisSet/basisSet.txt/N