标题: 求助Exploring第三版中oniom计算力场参数设置方法 [打印本页] 作者Author: zhangxy815 时间: 2020-9-17 11:14 标题: 求助Exploring第三版中oniom计算力场参数设置方法 在做oniom计算时总提示以下错误：
Generating MM parameters.
Include all MM classes
Angle bend undefined between atoms 4 1 19 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 47 44 62 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 90 87 105 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 133 130 148 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 176 173 191 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 219 216 234 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 262 259 277 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 305 302 320 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 348 345 363 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 391 388 406 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 434 431 449 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 477 474 492 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 520 517 535 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 563 560 578 C_3-S_3-C_3 [H,H,H] *
Angle bend undefined between atoms 606 603 621 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 649 646 664 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 692 689 707 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 735 732 750 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 778 775 793 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 821 818 836 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 864 861 879 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 907 904 922 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 950 947 965 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 993 990 1008 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1036 1033 1051 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1079 1076 1094 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1122 1119 1137 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1165 1162 1180 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1208 1205 1223 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1251 1248 1266 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1294 1291 1309 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1337 1334 1352 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1380 1377 1395 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1423 1420 1438 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1466 1463 1481 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1509 1506 1524 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1552 1549 1567 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1595 1592 1610 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1638 1635 1653 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1681 1678 1696 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1724 1721 1739 C_3-S_3-C_3 [H,H,H] *
Angle bend undefined between atoms 1767 1764 1782 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1810 1807 1825 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1853 1850 1868 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1896 1893 1911 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1939 1936 1954 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 1982 1979 1997 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 2025 2022 2040 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 2068 2065 2083 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 2111 2108 2126 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 2154 2151 2169 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 2197 2194 2212 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 2240 2237 2255 C_3-S_3-C_3 [L,L,L]
Angle bend undefined between atoms 2283 2280 2298 C_3-S_3-C_3 [L,L,L]
* These undefined terms cancel in the ONIOM expression.
MM function not complete
Error termination via Lnk1e in /PARA/blsc870/cj/g09/l101.exe at Mon Sep 14 19:08:30 2020.
Job cpu time: 0 days 0 hours 2 minutes 6.9 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
查阅以往帖子是需要设置力场参数，但是看了手册没看明白如何设置，想请有Exploring Chemistry with Electron Structure Methods 3rd 的大神分享一下其中oniom的参数设置方法，具体内容如下：
1）James B. Foresman and Aeleen Frisch. Exploring Chemistry with Electronic Structure Methods. Third Edition. P61-64；
2）James B. Foresman and Aeleen Frisch. Exploring Chemistry with Electronic Structure Methods. Third Edition.P401-461.
谢谢各位，感激不尽。 作者Author: wangzhe 时间: 2020-9-17 14:16 本帖最后由 wangzhe 于 2020-9-17 15:21 编辑