| 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. |
