ORCA计算UIO团簇，一直没法优化好

Biubiubiu123 · 发表于 Post on 2025-11-22 23:52:18

一开始固定了Zr-O，但没有加溶剂，一优化就出现配体团在一起，结构完全变形，也会报negative HOMO-LUMO，查了一下是没有溶剂极化，导致COOH相互之间吸引；
现在加了DMF溶剂，一直报错negative HOMO-LUMO，想请教各位大大帮忙看下输入文件有没有问题，拜托了！
! B97-3c opt noautostart miniprint slowconv  KDIIS
! CPCM(dmf)
%maxcore    1000
%pal nprocs 32 end
%geom
  Constraints
  { C    0 C }
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  { C    2 C }
  { C    3 C }
  { C    6 C }
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  { C    22 C }
  { C    25 C }
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  { C    28 C }
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  { C    45 C }
  { C    46 C }
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  { C    48 C }
  { C    49 C }
  { C    50 C }
  { C    51 C }
  { C    52 C }
  { C    53 C }
  { C    54 C }
  { C    55 C }
  { C    56 C }
  { C    57 C }
  { C    58 C }
  end
end
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*

UIO.out (198.08 KB, 下载次数 Times of downloads: 3)

UIO.inp (11.01 KB, 下载次数 Times of downloads: 3)

sobereva · 发表于 Post on 2025-11-23 02:15:26

跟溶剂毫无直接关系
关键的是用簇模型计算时必须把边缘的原子冻住，才能确保维持晶体的结构状态、避免坍塌。冻结Zr-O毫无意义

Biubiubiu123 · 发表于 Post on 2025-11-23 11:20:06

本帖最后由 Biubiubiu123 于 2025-11-23 13:49 编辑

sobereva 发表于 2025-11-23 02:15
跟溶剂毫无直接关系
关键的是用簇模型计算时必须把边缘的原子冻住，才能确保维持晶体的结构状态、避免坍塌 ...

谢谢sob老师，那我直接固定苯环的碳，是不是就可以了呀，红色的是我固定的区域。结构为直接从优化好的uio中取出

Ferrocene · 发表于 Post on 2025-11-23 13:18:50

借楼问一个问题：这样冻结边缘原子之后再做振动分析和热力学计算有意义吗？如果振动分析出现虚频怎么处理？

Biubiubiu123 · 发表于 Post on 2025-11-23 13:51:17

Ferrocene 发表于 2025-11-23 13:18
借楼问一个问题：这样冻结边缘原子之后再做振动分析和热力学计算有意义吗？如果振动分析出现虚频怎么处理？

我刚开始学，之前用两个Zr6做中心优化没问题，想换一种方式就出问题了，想搞明白咋回事

sobereva · 发表于 Post on 2025-11-24 02:35:13

Biubiubiu123 发表于 2025-11-23 11:20
谢谢sob老师，那我直接固定苯环的碳，是不是就可以了呀，红色的是我固定的区域。结构为直接从优化好的uio ...

我都明确说了冻结簇的边缘，即被截断的地方，冻中间区域的干嘛

Biubiubiu123 · 发表于 Post on 2025-11-24 10:06:45

sobereva 发表于 2025-11-24 02:35
我都明确说了冻结簇的边缘，即被截断的地方，冻中间区域的干嘛

谢谢版主大大，昨天已经解决，感恩！！

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[新手求助] ORCA计算UIO团簇，一直没法优化好

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