AFIRサンプル

Manual (45 Pages)

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ID Title Category Priority Updated At
2 About AFIR 1 June 21, 2021, 4:07 p.m.
101 GRRM20 Release Note 2 June 24, 2021, 10:39 a.m.
1 INDEX 3 Sept. 2, 2021, 4:21 p.m.
54 GRRM17 users manual 4 Aug. 4, 2020, 2:02 p.m.
9 Getting started 5 Aug. 4, 2020, 2:02 p.m.
12 How to prepare an input file 6 May 17, 2021, 11:07 a.m.
7 How to run GRRM17 in multiple nodes using MPI (with Gaussian 09) 7 Aug. 4, 2020, 2:02 p.m.
11 Normal mode analysis (FREQ) 8 Aug. 4, 2020, 2:02 p.m.
10 Minimum point optimization (MIN) 9 Aug. 4, 2020, 2:02 p.m.
13 Saddle-point optimization (SADDLE) 10 Aug. 4, 2020, 2:02 p.m.
14 IRC following (IRC) 11 Aug. 4, 2020, 2:02 p.m.
15 Path optimization by locally updated planes method (LUP) 12 Aug. 4, 2020, 2:02 p.m.
20 Crossing point (MECI or MESX) optimization 13 Aug. 4, 2020, 2:02 p.m.
21 Crossing point (MESX and MECI) estimation 14 Aug. 4, 2020, 2:02 p.m.
22 External atoms (microiterations) 15 Aug. 4, 2020, 2:02 p.m.
23 Frozen atoms 16 Aug. 4, 2020, 2:02 p.m.
24 Introduction of ADDF 17 Aug. 4, 2020, 2:02 p.m.
25 Global reaction route mapping by ADDF (ADDF) 18 Aug. 4, 2020, 2:02 p.m.
26 Large ADD following (LADD) 19 Aug. 4, 2020, 2:02 p.m.
27 Crossing point (MESX and MECI) search by ADDF 20 Aug. 4, 2020, 2:02 p.m.
28 Search of excited state transition states by ADDF 21 Aug. 4, 2020, 2:02 p.m.
29 Double-ended minimum search by SCW (SCW) 22 Aug. 4, 2020, 2:02 p.m.
30 Double-ended saddle-point optimization by 2PSHS (2PSHS) 23 Aug. 4, 2020, 2:02 p.m.
31 Introduction of AFIR 24 Aug. 4, 2020, 2:02 p.m.
32 Adding AFIR function 25 Aug. 4, 2020, 2:02 p.m.
33 Multi-component algorithm (MC-AFIR) 26 Aug. 4, 2020, 2:02 p.m.
34 Global reaction route mapping by single-component algorithm (SC-AFIR) 27 Aug. 4, 2020, 2:02 p.m.
35 Local search by single-component algorithm (SC-AFIR) 28 Aug. 4, 2020, 2:02 p.m.
36 Minimum-only sampling by single-component algorithm (SC-AFIR) 29 Aug. 4, 2020, 2:02 p.m.
37 Crossing point (MESX and MECI) search by AFIR 30 Aug. 4, 2020, 2:01 p.m.

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