| 查看: 464 | 回复: 0 | |||
[交流]
【求助】这样的输出文件可用吗？
|
|
计算一个铜配合物出现好几次WARNING，但是能正常结束，结果可以用吗？ WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 27 1 low occupancy (<1.9990e) core orbital found on C 28 1 low occupancy (<1.9990e) core orbital found on C 31 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 36 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 12 Population inversion found on atom C 13 Population inversion found on atom N 21 Population inversion found on atom N 22 Population inversion found on atom C 25 Population inversion found on atom C 26 Population inversion found on atom C 27 Population inversion found on atom C 28 Population inversion found on atom C 29 Population inversion found on atom C 30 Population inversion found on atom C 31 Population inversion found on atom C 32 Population inversion found on atom C 33 Population inversion found on atom C 34 Population inversion found on atom C 36 Population inversion found on atom C 37 Population inversion found on atom N 45 Population inversion found on atom N 46 Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 27 1 low occupancy (<1.9990e) core orbital found on C 28 1 low occupancy (<1.9990e) core orbital found on C 31 1 low occupancy (<1.9990e) core orbital found on C 32 1 low occupancy (<1.9990e) core orbital found on C 33 1 low occupancy (<1.9990e) core orbital found on C 34 1 low occupancy (<1.9990e) core orbital found on C 36 --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 598 has been relabelled BD NBO 124 has been relabelled LP* |
回复此楼» 猜你喜欢
调剂招生
已经有0人回复
-
调剂招生
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有79人回复
-
调剂招生
已经有0人回复
-
调剂招生
已经有1人回复
-
实际气体内压强的微观机制或将改写--------从一个基本的力学佯谬说起
已经有2人回复
-
调剂招生
已经有0人回复
-
调剂招生
已经有0人回复
-
调剂招生
已经有5人回复
-
招收0703开头的学硕调剂生 线上复试
已经有5人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有37人回复
找到一些相关的精华帖子，希望有用哦~
【求助】菜鸟问有关VASP作业提交的问题！
已经有21人回复
- 【求助】用Dmol3优化羟自由基输出文件中找somo
已经有7人回复
- 【分享】代替QQ截图，老牌专业截图软件SnagIt 10 Build 788 简体中文汉化版【已搜无重
已经有8人回复
- 【求助】谁能帮我用Gaus03做一下丁二烯的势能面扫描
已经有25人回复
- 【求助】求ABAQUS FOR LINUX 32位OR64位下载地址
已经有11人回复
- 【ChemiAndy个人文集】NBO5.G Standalone (GENNBO) Linux下的编译和使用
已经有12人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
30