计算化学公社

标题: 黄昆因子求助~~ [打印本页]

作者
Author: 暖空 时间: 2016-3-23 19:40
标题: 黄昆因子求助~~
各位老师好~~最近在学习黄昆因子，遇到了些问题，还望各位大神不吝赐教，先谢谢啦dushin程序包中有关黄昆因子的描述如下：The Huang-Reiss factor S can be determined for each mode from the printed displacement d
using S= d*d/2.

dushin.out文件的时候有关displacement的输出如下（在out文件中我只找到了这个~~），请问通过这些输出怎么来计算黄昆因子呢？谢谢大神~~
Displacement: in terms of nc of 1 THEN of nc of 2

1    freq= -12. Q= -1.721 lam= -17.8    freq= -15. Q= -2.123 lam= -33.0
2    freq=    0. Q=  0.000 lam=    0.0    freq=    0. Q=  0.000 lam=    0.0
3    freq=    0. Q=  0.000 lam=    0.0    freq=    0. Q=  0.000 lam=    0.0
4    freq=    0. Q=  0.000 lam=    0.0    freq=    0. Q=  0.000 lam=    0.0
5    freq=    0. Q=  0.000 lam=    0.0    freq=    0. Q=  0.000 lam=    0.0
6    freq=    0. Q=  0.000 lam=    0.0    freq=    0. Q=  0.000 lam=    0.0
7    freq=    0. Q=  0.000 lam=    0.0    freq=    0. Q=  0.000 lam=    0.0
8    freq= 16. Q=  0.489 lam=    1.9    freq= 14. Q=  0.373 lam=    1.0
9    freq= 17. Q=  0.827 lam=    5.7    freq= 18. Q=  0.021 lam=    0.0
  10    freq= 24. Q=  1.300 lam= 20.4    freq= 19. Q=  1.445 lam= 19.7
  11    freq= 29. Q=  0.391 lam=    2.2    freq= 26. Q=  0.269 lam=    0.9
  12    freq= 32. Q=  0.087 lam=    0.1    freq= 30. Q=  0.160 lam=    0.4
  13    freq= 38. Q=  1.660 lam= 52.1    freq= 32. Q=  0.348 lam=    1.9
  14    freq= 46. Q= -0.180 lam=    0.7    freq= 41. Q= -0.068 lam=    0.1
  15    freq= 51. Q=  0.143 lam=    0.5    freq= 42. Q=  1.340 lam= 38.1
  16    freq= 54. Q=  0.514 lam=    7.1    freq= 45. Q=  0.460 lam=    4.7
  17    freq= 56. Q= -0.206 lam=    1.2    freq= 49. Q= -0.090 lam=    0.2
  18    freq= 59. Q= -0.421 lam=    5.2    freq= 56. Q= -0.118 lam=    0.4
  19    freq= 63. Q=  0.517 lam=    8.5    freq= 61. Q=  0.255 lam=    2.0
  20    freq= 82. Q=  0.444 lam=    8.1    freq= 80. Q=  0.068 lam=    0.2
  21    freq= 92. Q= -0.194 lam=    1.7    freq= 81. Q= -0.144 lam=    0.8
  22    freq= 94. Q= -0.234 lam=    2.6    freq= 87. Q= -0.256 lam=    2.9
  23    freq= 96. Q= -0.119 lam=    0.7    freq= 90. Q= -0.037 lam=    0.1
  24    freq= 103. Q=  0.072 lam=    0.3    freq= 99. Q=  0.134 lam=    0.9
  25    freq= 105. Q=  0.057 lam=    0.2    freq= 104. Q=  0.013 lam=    0.0
  26    freq= 112. Q=  0.152 lam=    1.3    freq= 109. Q=  0.072 lam=    0.3
  27    freq= 124. Q=  0.247 lam=    3.8    freq= 126. Q=  0.121 lam=    0.9
  28    freq= 133. Q= -0.069 lam=    0.3    freq= 138. Q= -0.104 lam=    0.7
  29    freq= 141. Q= -0.105 lam=    0.8    freq= 144. Q= -0.061 lam=    0.3
  30    freq= 144. Q=  0.181 lam=    2.3    freq= 147. Q=  0.051 lam=    0.2
  31    freq= 153. Q=  0.015 lam=    0.0    freq= 154. Q=  0.069 lam=    0.4
  32    freq= 159. Q=  0.052 lam=    0.2    freq= 162. Q=  0.002 lam=    0.0
  33    freq= 164. Q=  0.253 lam=    5.3    freq= 165. Q=  0.167 lam=    2.3
  34    freq= 168. Q= -0.008 lam=    0.0    freq= 170. Q= -0.163 lam=    2.3
  35    freq= 170. Q=  0.227 lam=    4.4    freq= 176. Q=  0.070 lam=    0.4
  36    freq= 180. Q=  0.057 lam=    0.3    freq= 177. Q=  0.053 lam=    0.2
  37    freq= 181. Q=  0.159 lam=    2.3    freq= 182. Q=  0.027 lam=    0.1
  38    freq= 191. Q=  0.077 lam=    0.6    freq= 189. Q=  0.181 lam=    3.1
  39    freq= 204. Q= -0.227 lam=    5.2    freq= 201. Q= -0.246 lam=    6.1
  40    freq= 219. Q=  0.068 lam=    0.5    freq= 222. Q=  0.097 lam=    1.0
  41    freq= 229. Q= -0.134 lam=    2.1    freq= 228. Q= -0.144 lam=    2.4
  42    freq= 232. Q=  0.130 lam=    2.0    freq= 231. Q=  0.146 lam=    2.5
  43    freq= 240. Q= -0.096 lam=    1.1    freq= 239. Q= -0.092 lam=    1.0
  44    freq= 252. Q=  0.002 lam=    0.0    freq= 251. Q=  0.015 lam=    0.0
  45    freq= 255. Q=  0.031 lam=    0.1    freq= 255. Q=  0.060 lam=    0.5
  46    freq= 257. Q=  0.084 lam=    0.9    freq= 256. Q=  0.095 lam=    1.2
  47    freq= 264. Q= -0.155 lam=    3.2    freq= 262. Q= -0.152 lam=    3.0
  48    freq= 272. Q= -0.034 lam=    0.2    freq= 264. Q= -0.022 lam=    0.1
  49    freq= 279. Q=  0.113 lam=    1.8    freq= 278. Q=  0.090 lam=    1.1
  50    freq= 286. Q=  0.115 lam=    1.9    freq= 280. Q=  0.145 lam=    3.0
  51    freq= 301. Q=  0.138 lam=    2.9    freq= 296. Q=  0.099 lam=    1.5
  52    freq= 303. Q=  0.046 lam=    0.3    freq= 302. Q=  0.107 lam=    1.7
  53    freq= 306. Q=  0.073 lam=    0.8    freq= 304. Q=  0.074 lam=    0.8
  54    freq= 317. Q=  0.032 lam=    0.2    freq= 313. Q=  0.028 lam=    0.1
  55    freq= 318. Q= -0.014 lam=    0.0    freq= 315. Q= -0.003 lam=    0.0
  56    freq= 326. Q= -0.050 lam=    0.4    freq= 320. Q= -0.091 lam=    1.3
  57    freq= 335. Q=  0.125 lam=    2.6    freq= 330. Q=  0.086 lam=    1.2
  58    freq= 339. Q=  0.109 lam=    2.0    freq= 338. Q=  0.063 lam=    0.7
  59    freq= 351. Q=  0.188 lam=    6.2    freq= 348. Q=  0.182 lam=    5.7
  60    freq= 374. Q=  0.132 lam=    3.3    freq= 370. Q=  0.150 lam=    4.2
  61    freq= 377. Q=  0.019 lam=    0.1    freq= 376. Q=  0.084 lam=    1.3
  62    freq= 381. Q= -0.141 lam=    3.8    freq= 378. Q= -0.123 lam=    2.8
  63    freq= 402. Q=  0.063 lam=    0.8    freq= 400. Q=  0.027 lam=    0.1
  64    freq= 408. Q=  0.040 lam=    0.3    freq= 407. Q=  0.008 lam=    0.0
  65    freq= 423. Q=  0.008 lam=    0.0    freq= 423. Q=  0.018 lam=    0.1
  66    freq= 430. Q= -0.004 lam=    0.0    freq= 430. Q= -0.042 lam=    0.4
  67    freq= 444. Q= -0.044 lam=    0.4    freq= 441. Q= -0.023 lam=    0.1
  68    freq= 450. Q= -0.014 lam=    0.0    freq= 448. Q= -0.005 lam=    0.0
  69    freq= 460. Q= -0.007 lam=    0.0    freq= 459. Q= -0.013 lam=    0.0
  70    freq= 483. Q=  0.069 lam=    1.1    freq= 480. Q=  0.060 lam=    0.9
  71    freq= 487. Q=  0.056 lam=    0.8    freq= 487. Q=  0.053 lam=    0.7
  72    freq= 500. Q=  0.038 lam=    0.4    freq= 496. Q=  0.058 lam=    0.8
  73    freq= 523. Q=  0.090 lam=    2.1    freq= 521. Q=  0.115 lam=    3.5
  74    freq= 548. Q=  0.041 lam=    0.5    freq= 540. Q=  0.065 lam=    1.2
  75    freq= 575. Q=  0.028 lam=    0.2    freq= 572. Q=  0.046 lam=    0.6
  76    freq= 577. Q=  0.061 lam=    1.1    freq= 582. Q=  0.026 lam=    0.2
  77    freq= 597. Q=  0.144 lam=    6.2    freq= 586. Q=  0.077 lam=    1.7
  78    freq= 600. Q=  0.089 lam=    2.4    freq= 596. Q=  0.167 lam=    8.3
  79    freq= 621. Q= -0.002 lam=    0.0    freq= 625. Q= -0.042 lam=    0.5
  80    freq= 627. Q= -0.036 lam=    0.4    freq= 627. Q= -0.037 lam=    0.4
  81    freq= 639. Q= -0.052 lam=    0.9    freq= 641. Q= -0.029 lam=    0.3
  82    freq= 662. Q= -0.072 lam=    1.7    freq= 666. Q= -0.137 lam=    6.3
  83    freq= 675. Q=  0.091 lam=    2.8    freq= 679. Q=  0.111 lam=    4.2
  84    freq= 686. Q= -0.080 lam=    2.2    freq= 687. Q= -0.015 lam=    0.1
  85    freq= 699. Q=  0.118 lam=    4.9    freq= 696. Q=  0.147 lam=    7.6
  86    freq= 703. Q=  0.111 lam=    4.3    freq= 705. Q=  0.117 lam=    4.9
  87    freq= 717. Q= -0.120 lam=    5.1    freq= 720. Q= -0.100 lam=    3.6
  88    freq= 724. Q= -0.004 lam=    0.0    freq= 728. Q= -0.001 lam=    0.0
  89    freq= 739. Q= -0.129 lam=    6.1    freq= 737. Q= -0.134 lam=    6.6
  90    freq= 745. Q=  0.033 lam=    0.4    freq= 743. Q=  0.031 lam=    0.4
  91    freq= 750. Q=  0.069 lam=    1.8    freq= 754. Q=  0.067 lam=    1.7
  92    freq= 756. Q= -0.041 lam=    0.6    freq= 759. Q= -0.063 lam=    1.5
  93    freq= 770. Q=  0.040 lam=    0.6    freq= 769. Q=  0.031 lam=    0.4
  94    freq= 777. Q=  0.068 lam=    1.8    freq= 780. Q=  0.078 lam=    2.4
  95    freq= 787. Q=  0.017 lam=    0.1    freq= 785. Q=  0.002 lam=    0.0
  96    freq= 790. Q= -0.088 lam=    3.1    freq= 791. Q= -0.111 lam=    4.9
  97    freq= 792. Q= -0.024 lam=    0.2    freq= 795. Q= -0.034 lam=    0.5
  98    freq= 805. Q=  0.080 lam=    2.6    freq= 804. Q=  0.095 lam=    3.6
  99    freq= 810. Q=  0.055 lam=    1.2    freq= 813. Q=  0.080 lam=    2.6
100    freq= 816. Q= -0.090 lam=    3.3    freq= 817. Q= -0.120 lam=    5.8
101    freq= 824. Q= -0.176 lam= 12.8    freq= 824. Q= -0.153 lam=    9.6
102    freq= 833. Q=  0.015 lam=    0.1    freq= 840. Q=  0.009 lam=    0.0
103    freq= 855. Q=  0.061 lam=    1.6    freq= 856. Q=  0.032 lam=    0.4
104    freq= 863. Q=  0.049 lam=    1.0    freq= 859. Q=  0.028 lam=    0.3
105    freq= 874. Q=  0.076 lam=    2.5    freq= 873. Q=  0.129 lam=    7.3
106    freq= 882. Q=  0.035 lam=    0.5    freq= 883. Q=  0.024 lam=    0.3
107    freq= 894. Q= -0.005 lam=    0.0    freq= 893. Q= -0.109 lam=    5.3
108    freq= 897. Q= -0.039 lam=    0.7    freq= 897. Q= -0.070 lam=    2.2
109    freq= 901. Q= -0.110 lam=    5.5    freq= 903. Q= -0.033 lam=    0.5
110    freq= 905. Q=  0.054 lam=    1.3    freq= 911. Q=  0.071 lam=    2.3
111    freq= 911. Q= -0.156 lam= 11.2    freq= 914. Q= -0.183 lam= 15.3
112    freq= 917. Q=  0.080 lam=    3.0    freq= 918. Q=  0.016 lam=    0.1
113    freq= 934. Q= -0.202 lam= 19.0    freq= 936. Q= -0.164 lam= 12.7
114    freq= 941. Q=  0.216 lam= 22.0    freq= 944. Q=  0.200 lam= 18.9
115    freq= 962. Q= -0.107 lam=    5.5    freq= 959. Q= -0.086 lam=    3.5
116    freq= 982. Q=  0.015 lam=    0.1    freq= 976. Q=  0.128 lam=    8.0
117    freq= 988. Q=  0.090 lam=    4.0    freq= 984. Q=  0.157 lam= 12.1
118    freq= 991. Q= -0.148 lam= 10.9    freq= 988. Q= -0.039 lam=    0.8
119    freq=  1012. Q=  0.046 lam=    1.1    freq= 995. Q=  0.106 lam=    5.6
120    freq=  1022. Q=  0.073 lam=    2.7    freq=  1003. Q=  0.125 lam=    7.9
121    freq=  1029. Q= -0.050 lam=    1.3    freq=  1018. Q= -0.022 lam=    0.3
122    freq=  1033. Q=  0.056 lam=    1.6    freq=  1025. Q=  0.016 lam=    0.1
123    freq=  1035. Q= -0.163 lam= 13.8    freq=  1036. Q= -0.035 lam=    0.6
124    freq=  1047. Q= -0.057 lam=    1.7    freq=  1037. Q= -0.108 lam=    6.0
125    freq=  1051. Q=  0.077 lam=    3.1    freq=  1043. Q=  0.097 lam=    4.9
126    freq=  1061. Q= -0.003 lam=    0.0    freq=  1057. Q= -0.117 lam=    7.2
127    freq=  1075. Q= -0.012 lam=    0.1    freq=  1063. Q= -0.012 lam=    0.1
128    freq=  1081. Q=  0.066 lam=    2.4    freq=  1071. Q=  0.010 lam=    0.1
129    freq=  1082. Q= -0.197 lam= 20.9    freq=  1078. Q= -0.207 lam= 23.0
130    freq=  1093. Q= -0.002 lam=    0.0    freq=  1083. Q= -0.056 lam=    1.7
131    freq=  1095. Q= -0.069 lam=    2.6    freq=  1086. Q= -0.006 lam=    0.0
132    freq=  1097. Q=  0.005 lam=    0.0    freq=  1094. Q=  0.003 lam=    0.0
133    freq=  1101. Q=  0.156 lam= 13.4    freq=  1096. Q=  0.078 lam=    3.3
134    freq=  1114. Q= -0.178 lam= 17.6    freq=  1097. Q= -0.066 lam=    2.4
135    freq=  1121. Q= -0.023 lam=    0.3    freq=  1104. Q= -0.013 lam=    0.1
136    freq=  1124. Q= -0.021 lam=    0.3    freq=  1105. Q= -0.187 lam= 19.3
137    freq=  1130. Q= -0.011 lam=    0.1    freq=  1114. Q= -0.019 lam=    0.2
138    freq=  1133. Q= -0.077 lam=    3.4    freq=  1121. Q= -0.087 lam=    4.2
139    freq=  1142. Q=  0.103 lam=    6.0    freq=  1128. Q=  0.223 lam= 28.1
140    freq=  1150. Q=  0.044 lam=    1.1    freq=  1147. Q=  0.058 lam=    1.9
141    freq=  1151. Q= -0.048 lam=    1.3    freq=  1150. Q= -0.003 lam=    0.0
142    freq=  1158. Q=  0.112 lam=    7.3    freq=  1152. Q=  0.041 lam=    1.0
143    freq=  1163. Q= -0.130 lam=    9.8    freq=  1155. Q= -0.088 lam=    4.5
144    freq=  1168. Q= -0.095 lam=    5.3    freq=  1164. Q= -0.125 lam=    9.1
145    freq=  1177. Q=  0.192 lam= 21.6    freq=  1173. Q=  0.087 lam=    4.4
146    freq=  1184. Q=  0.131 lam= 10.1    freq=  1178. Q=  0.086 lam=    4.4
147    freq=  1188. Q=  0.021 lam=    0.3    freq=  1184. Q=  0.058 lam=    2.0
148    freq=  1201. Q=  0.100 lam=    6.0    freq=  1184. Q=  0.089 lam=    4.7
149    freq=  1203. Q= -0.057 lam=    1.9    freq=  1207. Q= -0.075 lam=    3.4
150    freq=  1209. Q=  0.192 lam= 22.3    freq=  1209. Q=  0.070 lam=    2.9
151    freq=  1213. Q=  0.091 lam=    5.0    freq=  1214. Q=  0.218 lam= 28.9
152    freq=  1223. Q=  0.048 lam=    1.4    freq=  1218. Q=  0.047 lam=    1.3
153    freq=  1229. Q= -0.021 lam=    0.3    freq=  1229. Q= -0.190 lam= 22.2
154    freq=  1247. Q=  0.069 lam=    3.0    freq=  1232. Q=  0.071 lam=    3.1
155    freq=  1251. Q=  0.124 lam=    9.6    freq=  1248. Q=  0.058 lam=    2.1
156    freq=  1264. Q= -0.065 lam=    2.7    freq=  1260. Q= -0.057 lam=    2.1
157    freq=  1265. Q= -0.038 lam=    0.9    freq=  1262. Q= -0.003 lam=    0.0
158    freq=  1292. Q=  0.103 lam=    6.9    freq=  1274. Q=  0.105 lam=    7.0
159    freq=  1296. Q=  0.015 lam=    0.1    freq=  1286. Q=  0.089 lam=    5.0
160    freq=  1304. Q=  0.011 lam=    0.1    freq=  1294. Q=  0.055 lam=    2.0
161    freq=  1309. Q=  0.183 lam= 21.9    freq=  1296. Q=  0.006 lam=    0.0
162    freq=  1321. Q= -0.035 lam=    0.8    freq=  1304. Q= -0.056 lam=    2.1
163    freq=  1334. Q= -0.225 lam= 33.9    freq=  1317. Q= -0.235 lam= 36.3
164    freq=  1337. Q=  0.234 lam= 36.6    freq=  1331. Q=  0.016 lam=    0.2
165    freq=  1348. Q= -0.011 lam=    0.1    freq=  1336. Q= -0.044 lam=    1.3
166    freq=  1350. Q= -0.025 lam=    0.4    freq=  1340. Q= -0.019 lam=    0.2
167    freq=  1368. Q=  0.055 lam=    2.0    freq=  1345. Q=  0.164 lam= 18.1
168    freq=  1376. Q= -0.169 lam= 19.7    freq=  1351. Q= -0.037 lam=    0.9
169    freq=  1376. Q=  0.116 lam=    9.2    freq=  1359. Q=  0.041 lam=    1.1
170    freq=  1380. Q=  0.046 lam=    1.5    freq=  1369. Q=  0.031 lam=    0.6
171    freq=  1384. Q= -0.029 lam=    0.6    freq=  1374. Q= -0.050 lam=    1.7
172    freq=  1389. Q= -0.007 lam=    0.0    freq=  1380. Q= -0.081 lam=    4.6
173    freq=  1393. Q= -0.021 lam=    0.3    freq=  1390. Q= -0.037 lam=    1.0
174    freq=  1424. Q= -0.030 lam=    0.6    freq=  1401. Q= -0.051 lam=    1.8
175    freq=  1429. Q= -0.037 lam=    1.0    freq=  1413. Q= -0.001 lam=    0.0
176    freq=  1430. Q=  0.025 lam=    0.4    freq=  1427. Q=  0.056 lam=    2.2
177    freq=  1437. Q=  0.084 lam=    5.0    freq=  1441. Q=  0.075 lam=    4.0
178    freq=  1448. Q= -0.086 lam=    5.4    freq=  1442. Q= -0.063 lam=    2.8
179    freq=  1458. Q= -0.012 lam=    0.1    freq=  1458. Q= -0.065 lam=    3.1
180    freq=  1460. Q=  0.013 lam=    0.1    freq=  1464. Q=  0.040 lam=    1.2
181    freq=  1461. Q= -0.034 lam=    0.8    freq=  1465. Q= -0.024 lam=    0.4
182    freq=  1462. Q=  0.025 lam=    0.5    freq=  1465. Q=  0.029 lam=    0.6
183    freq=  1463. Q=  0.026 lam=    0.5    freq=  1466. Q=  0.022 lam=    0.4
184    freq=  1464. Q=  0.024 lam=    0.4    freq=  1468. Q=  0.017 lam=    0.2
185    freq=  1465. Q= -0.018 lam=    0.2    freq=  1468. Q= -0.007 lam=    0.0
186    freq=  1474. Q= -0.022 lam=    0.3    freq=  1477. Q= -0.005 lam=    0.0
187    freq=  1501. Q= -0.046 lam=    1.6    freq=  1502. Q= -0.030 lam=    0.7
188    freq=  1509. Q= -0.036 lam=    1.0    freq=  1512. Q= -0.030 lam=    0.7
189    freq=  1516. Q=  0.080 lam=    4.8    freq=  1516. Q=  0.064 lam=    3.1
190    freq=  1521. Q=  0.192 lam= 27.9    freq=  1517. Q=  0.066 lam=    3.3
191    freq=  1528. Q= -0.001 lam=    0.0    freq=  1528. Q= -0.107 lam=    8.7
192    freq=  1539. Q= -0.012 lam=    0.1    freq=  1540. Q= -0.011 lam=    0.1
193    freq=  1543. Q= -0.008 lam=    0.0    freq=  1544. Q=  0.000 lam=    0.0
194    freq=  1546. Q=  0.018 lam=    0.3    freq=  1547. Q=  0.066 lam=    3.4
195    freq=  1548. Q=  0.020 lam=    0.3    freq=  1548. Q=  0.027 lam=    0.6
196    freq=  1556. Q= -0.007 lam=    0.0    freq=  1551. Q= -0.031 lam=    0.8
197    freq=  1558. Q=  0.045 lam=    1.6    freq=  1552. Q=  0.002 lam=    0.0
198    freq=  1558. Q=  0.013 lam=    0.1    freq=  1552. Q=  0.150 lam= 17.4
199    freq=  1559. Q= -0.004 lam=    0.0    freq=  1556. Q= -0.005 lam=    0.0
200    freq=  1559. Q= -0.004 lam=    0.0    freq=  1557. Q= -0.006 lam=    0.0
201    freq=  1560. Q= -0.047 lam=    1.7    freq=  1559. Q= -0.003 lam=    0.0
202    freq=  1561. Q=  0.007 lam=    0.0    freq=  1560. Q=  0.037 lam=    1.1
203    freq=  1563. Q= -0.041 lam=    1.3    freq=  1561. Q= -0.035 lam=    1.0
204    freq=  1566. Q= -0.006 lam=    0.0    freq=  1563. Q= -0.014 lam=    0.1
205    freq=  1566. Q=  0.003 lam=    0.0    freq=  1564. Q=  0.016 lam=    0.2
206    freq=  1568. Q=  0.005 lam=    0.0    freq=  1565. Q=  0.005 lam=    0.0
207    freq=  1569. Q=  0.027 lam=    0.6    freq=  1565. Q=  0.002 lam=    0.0
208    freq=  1570. Q= -0.005 lam=    0.0    freq=  1568. Q= -0.001 lam=    0.0
209    freq=  1576. Q= -0.193 lam= 29.2    freq=  1576. Q= -0.127 lam= 12.7
210    freq=  1582. Q=  0.026 lam=    0.5    freq=  1592. Q=  0.088 lam=    6.2
211    freq=  1592. Q=  0.130 lam= 13.5    freq=  1594. Q=  0.012 lam=    0.1
212    freq=  1630. Q= -0.038 lam=    1.2    freq=  1623. Q= -0.237 lam= 45.6
213    freq=  1664. Q= -0.285 lam= 67.8    freq=  1652. Q= -0.304 lam= 76.3
214    freq=  1670. Q=  0.164 lam= 22.4    freq=  1681. Q=  0.041 lam=    1.4
215    freq=  1736. Q= -0.031 lam=    0.8    freq=  1735. Q= -0.032 lam=    0.9
216    freq=  1759. Q=  0.008 lam=    0.1    freq=  1757. Q=  0.018 lam=    0.3
217    freq=  1762. Q= -0.100 lam=    8.8    freq=  1776. Q= -0.089 lam=    7.1
218    freq=  3039. Q=  0.004 lam=    0.0    freq=  3045. Q=  0.003 lam=    0.0
219    freq=  3048. Q=  0.009 lam=    0.1    freq=  3053. Q=  0.003 lam=    0.0
220    freq=  3049. Q=  0.013 lam=    0.2    freq=  3057. Q=  0.009 lam=    0.1
221    freq=  3050. Q=  0.012 lam=    0.2    freq=  3057. Q=  0.002 lam=    0.0
222    freq=  3051. Q= -0.002 lam=    0.0    freq=  3058. Q= -0.011 lam=    0.2
223    freq=  3059. Q= -0.012 lam=    0.2    freq=  3059. Q= -0.011 lam=    0.2
224    freq=  3068. Q= -0.010 lam=    0.2    freq=  3066. Q= -0.007 lam=    0.1
225    freq=  3068. Q= -0.005 lam=    0.0    freq=  3073. Q= -0.010 lam=    0.1
226    freq=  3071. Q= -0.007 lam=    0.1    freq=  3078. Q= -0.013 lam=    0.2
227    freq=  3072. Q= -0.006 lam=    0.0    freq=  3080. Q= -0.009 lam=    0.1
228    freq=  3077. Q= -0.008 lam=    0.1    freq=  3081. Q= -0.004 lam=    0.0
229    freq=  3079. Q=  0.003 lam=    0.0    freq=  3087. Q=  0.009 lam=    0.1
230    freq=  3083. Q= -0.006 lam=    0.0    freq=  3092. Q= -0.001 lam=    0.0
231    freq=  3084. Q=  0.001 lam=    0.0    freq=  3096. Q=  0.005 lam=    0.0
232    freq=  3088. Q= -0.004 lam=    0.0    freq=  3098. Q= -0.006 lam=    0.0
233    freq=  3099. Q= -0.001 lam=    0.0    freq=  3108. Q= -0.002 lam=    0.0
234    freq=  3100. Q= -0.005 lam=    0.0    freq=  3114. Q= -0.005 lam=    0.0
235    freq=  3105. Q=  0.001 lam=    0.0    freq=  3116. Q=  0.003 lam=    0.0
236    freq=  3113. Q= -0.003 lam=    0.0    freq=  3119. Q= -0.001 lam=    0.0
237    freq=  3114. Q=  0.006 lam=    0.1    freq=  3124. Q=  0.004 lam=    0.0
238    freq=  3116. Q= -0.010 lam=    0.2    freq=  3126. Q= -0.007 lam=    0.1
239    freq=  3119. Q=  0.005 lam=    0.0    freq=  3128. Q=  0.005 lam=    0.0
240    freq=  3119. Q=  0.000 lam=    0.0    freq=  3128. Q=  0.000 lam=    0.0
241    freq=  3122. Q=  0.000 lam=    0.0    freq=  3130. Q=  0.001 lam=    0.0
242    freq=  3124. Q=  0.008 lam=    0.1    freq=  3131. Q=  0.010 lam=    0.1
243    freq=  3126. Q= -0.004 lam=    0.0    freq=  3134. Q= -0.001 lam=    0.0
244    freq=  3127. Q= -0.001 lam=    0.0    freq=  3134. Q= -0.011 lam=    0.2
245    freq=  3129. Q=  0.000 lam=    0.0    freq=  3137. Q= -0.002 lam=    0.0
246    freq=  3131. Q= -0.006 lam=    0.1    freq=  3143. Q= -0.006 lam=    0.1
247    freq=  3143. Q=  0.000 lam=    0.0    freq=  3155. Q=  0.001 lam=    0.0
248    freq=  3150. Q= -0.001 lam=    0.0    freq=  3163. Q= -0.001 lam=    0.0
249    freq=  3160. Q= -0.003 lam=    0.0    freq=  3167. Q= -0.007 lam=    0.1
250    freq=  3160. Q= -0.007 lam=    0.1    freq=  3174. Q=  0.000 lam=    0.0
251    freq=  3163. Q= -0.001 lam=    0.0    freq=  3175. Q= -0.002 lam=    0.0
252    freq=  3169. Q= -0.001 lam=    0.0    freq=  3183. Q= -0.001 lam=    0.0
253    freq=  3196. Q= -0.010 lam=    0.2    freq=  3215. Q= -0.009 lam=    0.1
254    freq=  3210. Q=  0.012 lam=    0.2    freq=  3228. Q=  0.011 lam=    0.2
255    freq=  3231. Q= -0.007 lam=    0.1    freq=  3229. Q= -0.006 lam=    0.1

作者
Author: chiweijie 时间: 2016-3-23 21:08
你可以把你的输入文件传上来。

作者
Author: 小范范1989 时间: 2016-3-23 22:06
借助楼主的问题咨询一下黄昆因子的概念。
1：黄昆因子代表的物理意思是什么？代表弛豫发出的声子数，越大说明越多，说明结构变化越大，无辐射越大？
2：黄昆因子和结构构型变化的关系？
谢谢指点

作者
Author: 暖空 时间: 2016-3-24 09:35
这是dushin软件包中的一个算例中的部分文件，log是高斯的输出，dushin.dat是dushin的输入，.out是dushin的输出文件，，我现在只是把算例跑出来了~~有一点儿觉得比较奇怪，这个算例中高斯只是算了一个频率，，然后在用dushin读取相关的log和fchk文件，，我不太清楚我理解的对不对，，还望大神们不吝赐教，谢谢啦

作者
Author: 暖空 时间: 2016-3-24 09:35

chiweijie 发表于 2016-3-23 21:08
你可以把你的输入文件传上来。

恩恩，已经上传了~~谢谢提醒

作者
Author: 暖空 时间: 2016-3-24 09:54

小范范1989 发表于 2016-3-23 22:06
借助楼主的问题咨询一下黄昆因子的概念。
1：黄昆因子代表的物理意思是什么？代表弛豫发出的声子数，越大 ...

我查的黄昆因子是跃迁过程中产生或湮灭的平均声子数。固体物理中的概念我不怎么不理解~~看文献的时候有说到可以通过黄昆因子的大小来表征基态到激发态几何构型的扭曲程度，继而讨论非辐射跃迁中的K1，扭曲程度越大K1越大，，个人理解仅供参考

作者
Author: sobereva 时间: 2016-5-29 07:12
Huang-Rhys因子，或称黄昆因子S=λ/(hν)。例：某振动模式对重整化能贡献是0.123eV，频率是1578cm-1，则黄昆因子S0.123*96485.354/6.02214179E23 / (1578*2.99792458E10 * 6.6260696E-34)=0.629，这里计算时先把分子和分母都弄成J。
频率和重整化能在各个模式上的分量都有了，手动一算就出来了。

作者
Author: 暖空 时间: 2016-5-31 10:03

sobereva 发表于 2016-5-29 07:12
Huang-Rhys因子，或称黄昆因子S=λ/(hν)。例：某振动模式对重整化能贡献是0.123eV，频率是1578cm-1，则黄 ...

恩恩，谢谢sob老师，这个我之前倒腾了一段时间，算例能跑出来但是一跑自己的东西就各种报错，刚看到您发的dushin的帖子了，太给力了！谢谢sob老师

作者
Author: 好好学习 时间: 2017-7-28 10:03

sobereva 发表于 2016-5-29 07:12
Huang-Rhys因子，或称黄昆因子S=λ/(hν)。例：某振动模式对重整化能贡献是0.123eV，频率是1578cm-1，则黄 ...

老师 N原子体系有3N-6个正则模式那每个模式都要手动计算它的黄坤因子吗

作者
Author: sobereva 时间: 2017-7-28 10:22

好好学习发表于 2017-7-28 10:03
老师 N原子体系有3N-6个正则模式那每个模式都要手动计算它的黄坤因子吗

写个小程序一下子就批量都算出来了

作者
Author: 好好学习 时间: 2017-7-28 13:56

sobereva 发表于 2017-7-28 10:22
写个小程序一下子就批量都算出来了

好的谢谢老师

作者
Author: yjmaxpayne 时间: 2017-7-28 14:58
Dushin输出文件里面，把Q那列(dimensionless normal coordinate displacement)拿出来平方后除2然后全部加在一起就是了。

作者
Author: etoac 时间: 2018-3-17 10:58
黄昆因子是无量纲的，根据dushin的输出，一个很简单的算法是直接拿lambda除以freq，因为两者单位都是cm-1
例如楼主文件第13行，freq=38，lam=52.1，s=52.1/38=1.37
7楼的例子，重整能是0.123eV，频率是1578cm-1，把重整能化成cm-1的单位是0.123*8065.5=992，然后同理s=992/1578=0.629.

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