版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

北京石油化工学院2026年研究生招生接收调剂公告

返回列表

kongtingyue

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1032.6
帖子: 232
在线: 114.3小时
虫号: 871928

[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

393求调剂推荐已经有1人回复
能源环境新材料研究团队招收新能源、冶金、材料、化工、环境等工科类考生已经有0人回复
物理化学论文润色/翻译怎么收费? 已经有170人回复
能源环境新材料研究团队招收新能源、冶金、材料、化工、环境等工科类研究生已经有0人回复
武汉纺织大学教育部重点实验室调剂已经有0人回复
能源环境新材料研究团队研究生调剂招生已经有0人回复
调剂招生已经有5人回复
齐齐哈尔大学材料科学与工程学院有调剂名额已经有0人回复
苏州科技大学物理学专业接收调剂生已经有0人回复
河南理工大学化工学院招收调剂生啦！已经有1人回复
苏州科技大学物理学专业接收调剂生已经有0人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2011-03-23 09:31:39

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

智能机器人

Robot (super robot)

我们都爱小木虫

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

相关版块跳转我要订阅楼主 kongtingyue 的主题更新