AFIRサンプル

Manual (42 Pages)

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ID Title Category Priority Updated At
2 About AFIR 2 Feb. 14, 2018, 10:52 a.m.
1 INDEX 3 April 19, 2018, 1:52 p.m.
9 Getting started 4 Dec. 28, 2017, 7:33 p.m.
12 How to prepare an input file 5 Feb. 13, 2018, 6:53 p.m.
7 How to run GRRM17 in multiple nodes using MPI (with Gaussian 09) 6 Feb. 13, 2018, 8:25 p.m.
11 Normal mode analysis (FREQ) 7 Feb. 13, 2018, 6:19 p.m.
10 Minimum point optimization (MIN) 8 Feb. 13, 2018, 6:19 p.m.
13 Saddle-point optimization (SADDLE) 9 Feb. 13, 2018, 6:19 p.m.
14 IRC following (IRC) 10 Feb. 13, 2018, 6:19 p.m.
15 Path optimization by locally updated planes method (LUP) 11 Feb. 13, 2018, 6:19 p.m.
20 Crossing point (MECI or MESX) optimization 12 Feb. 13, 2018, 6:19 p.m.
21 Crossing point (MESX and MECI) estimation 13 Feb. 13, 2018, 6:19 p.m.
22 External atoms (microiterations) 14 Feb. 13, 2018, 6:19 p.m.
23 Frozen atoms 15 Feb. 13, 2018, 6:18 p.m.
24 Introduction of ADDF 16 Feb. 13, 2018, 6:18 p.m.
25 Global reaction route mapping by ADDF (ADDF) 17 Feb. 13, 2018, 6:18 p.m.
26 Large ADD following (LADD) 18 Feb. 13, 2018, 6:18 p.m.
27 Crossing point (MESX and MECI) search by ADDF 19 Feb. 13, 2018, 6:18 p.m.
28 Search of excited state transition states by ADDF 20 Feb. 13, 2018, 6:18 p.m.
29 Double-ended minimum search by SCW (SCW) 21 Feb. 13, 2018, 6:18 p.m.
30 Double-ended saddle-point optimization by 2PSHS (2PSHS) 22 Feb. 13, 2018, 6:18 p.m.
31 Introduction of AFIR 23 Feb. 13, 2018, 7:11 p.m.
32 Adding AFIR function 24 Feb. 13, 2018, 6:18 p.m.
33 Multi-component algorithm (MC-AFIR) 25 Feb. 13, 2018, 6:18 p.m.
34 Global reaction route mapping by single-component algorithm (SC-AFIR) 26 April 3, 2018, 4:49 p.m.
35 Local search by single-component algorithm (SC-AFIR) 27 Feb. 13, 2018, 7:18 p.m.
36 Minimum-only sampling by single-component algorithm (SC-AFIR) 28 Feb. 13, 2018, 6:18 p.m.
37 Crossing point (MESX and MECI) search by AFIR 29 Feb. 13, 2018, 6:18 p.m.
38 Search of excited state transition states by AFIR 30 April 3, 2018, 4:35 p.m.
39 Double-sphere algorithm for a single path (DS-AFIR) 31 Feb. 13, 2018, 7:13 p.m.

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