2 |
About AFIR |
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1
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June 21, 2021, 4:07 p.m. |
101 |
GRRM20 Release Note |
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2
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Feb. 17, 2022, 12:57 p.m. |
1 |
INDEX |
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3
|
Sept. 2, 2021, 4:21 p.m. |
54 |
GRRM17 users manual |
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4
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Aug. 4, 2020, 2:02 p.m. |
9 |
Getting started |
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5
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Aug. 4, 2020, 2:02 p.m. |
12 |
How to prepare an input file |
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6
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May 17, 2021, 11:07 a.m. |
7 |
How to run GRRM17 in multiple nodes using MPI (with Gaussian 09) |
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7
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Aug. 4, 2020, 2:02 p.m. |
11 |
Normal mode analysis (FREQ) |
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8
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Aug. 4, 2020, 2:02 p.m. |
10 |
Minimum point optimization (MIN) |
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9
|
Aug. 4, 2020, 2:02 p.m. |
13 |
Saddle-point optimization (SADDLE) |
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10
|
Aug. 4, 2020, 2:02 p.m. |
14 |
IRC following (IRC) |
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11
|
Aug. 4, 2020, 2:02 p.m. |
15 |
Path optimization by locally updated planes method (LUP) |
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12
|
Aug. 4, 2020, 2:02 p.m. |
20 |
Crossing point (MECI or MESX) optimization |
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13
|
Aug. 4, 2020, 2:02 p.m. |
21 |
Crossing point (MESX and MECI) estimation |
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14
|
Aug. 4, 2020, 2:02 p.m. |
22 |
External atoms (microiterations) |
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15
|
Aug. 4, 2020, 2:02 p.m. |
23 |
Frozen atoms |
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16
|
Aug. 4, 2020, 2:02 p.m. |
24 |
Introduction of ADDF |
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17
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Aug. 4, 2020, 2:02 p.m. |
25 |
Global reaction route mapping by ADDF (ADDF) |
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18
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Aug. 4, 2020, 2:02 p.m. |
26 |
Large ADD following (LADD) |
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19
|
Aug. 4, 2020, 2:02 p.m. |
27 |
Crossing point (MESX and MECI) search by ADDF |
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20
|
Aug. 4, 2020, 2:02 p.m. |
28 |
Search of excited state transition states by ADDF |
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21
|
Aug. 4, 2020, 2:02 p.m. |
29 |
Double-ended minimum search by SCW (SCW) |
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22
|
Aug. 4, 2020, 2:02 p.m. |
30 |
Double-ended saddle-point optimization by 2PSHS (2PSHS) |
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23
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Aug. 4, 2020, 2:02 p.m. |
31 |
Introduction of AFIR |
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24
|
Aug. 4, 2020, 2:02 p.m. |
32 |
Adding AFIR function |
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25
|
Aug. 4, 2020, 2:02 p.m. |
33 |
Multi-component algorithm (MC-AFIR) |
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26
|
Aug. 4, 2020, 2:02 p.m. |
34 |
Global reaction route mapping by single-component algorithm (SC-AFIR) |
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27
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Aug. 4, 2020, 2:02 p.m. |
35 |
Local search by single-component algorithm (SC-AFIR) |
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28
|
Aug. 4, 2020, 2:02 p.m. |
36 |
Minimum-only sampling by single-component algorithm (SC-AFIR) |
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29
|
Aug. 4, 2020, 2:02 p.m. |
37 |
Crossing point (MESX and MECI) search by AFIR |
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30
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Aug. 4, 2020, 2:01 p.m. |