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

返回列表

sophy_06

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 557.6
帖子: 81
在线: 225.6小时
虫号: 979345

[交流] 【求助】镧系金属六配位化合物的优化报错

优化镧系金属Tb六配位化合物，用opt b3lyp/gen pseudo=read scf=xqc，Tb用mwb28,配合物用3-21g,优化不收敛，附上报错信息，请大家帮忙看一下！纠结了很久...
LinEq1:  Iter= 44 NonCon=    1 RMS=1.17D-10 Max=5.20D-09
LinEq1:  Iter= 45 NonCon=    1 RMS=7.61D-11 Max=4.28D-09
LinEq1:  Iter= 46 NonCon=    1 RMS=6.94D-11 Max=4.96D-09
LinEq1:  Iter= 47 NonCon=    0 RMS=3.40D-11 Max=1.47D-09
Linear equations converged to 1.741D-10 1.741D-09 after 47 iterations.
Search did not lower the energy significantly.
No lower point found -- try reversing direction.
Search did not lower the energy significantly.
No lower point found -- switch to scaled steepest descent.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.000 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.025 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.050 failed.
Search did not lower the energy significantly.
Scaled steepest descent with Shift=0.075 failed.
Search did not lower the energy significantly.
No lower point found -- switch to steepest descent.
Search did not lower the energy significantly.
Search did not lower the energy significantly.
Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in /g09/l508.exe at Thu Dec 23 14:49:50 2010.

回复此楼

» 猜你喜欢

韩国釜山大学储能电池与功能材料实验室诚招博后（电池/电化学/器件制备/MOF合成）已经有187人回复
祈福！已经有79人回复
物理化学论文润色/翻译怎么收费? 已经有129人回复
投稿咨询已经有7人回复
自科面上散金币祈福已经有61人回复
散金求好运已经有315人回复
博士生招生, 材料模拟方向，University of South Carolina 已经有0人回复
Postdoc position, materials simulations/machine learning, U. of South Carolina 已经有0人回复
祈福青基已经有34人回复
牛来！米来！面来！已经有8人回复
2027申博咨询已经有11人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2010-12-23 17:13:41

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~

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 sophy_06 的主题更新