【答案】应助回帖

11楼: Originally posted by wy_001049 at 2015-07-09 15:26:02
opt(maxcycl=100) B3LYP/6-31G freq试试

10楼: Originally posted by 枪下游魂 at 2015-07-09 15:08:23
那你把irc那块去掉了再算算看...

13楼: Originally posted by 阿克飞顿 at 2015-09-23 22:17:32
您好，我最近刚开始学做配合物优化，我的配合物如图1所示，Au本应带+1价，但我优化出来的构型如图2，经过电荷分析Au带少量的负价。我的输入文件如图3.
恳请您能百忙之中帮我看一下是什么愿因:cat39 ...

14楼: Originally posted by 枪下游魂 at 2015-09-24 09:36:14
Au带+1，整个体系是电中性？...

15楼: Originally posted by 阿克飞顿 at 2015-09-24 09:57:27
嗯谢谢您。因为我之前没算过配合物的，所以我想再问您一句，这个+1怎么添加到输入文件里，写在哪个位置？
...

16楼: Originally posted by 枪下游魂 at 2015-09-24 10:28:02
在电荷那块啊，看下高斯手册里的基本输入吧...