| 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. |
