标题: ONIOM方法优化含过渡金属Ti的分子筛结构报错 [打印本页] 作者Author: JiangYD 时间: 2024-2-28 21:49 标题: ONIOM方法优化含过渡金属Ti的分子筛结构报错 各位老师朋友，大家好！
尝试复现文献的计算结果，优化大体系含过渡金属Ti的分子筛结构的计算，用#p opt=calcfc oniom(B3LYP/genecp em=gd3bj:UFF) geom=connectivity maxdisk=500gb计算过程中出现报错，log文件末尾如下：
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Red2BG is reusing G-inverse.
Internal Forces: Max 0.457490351 RMS 0.077269445
Search for a local minimum.
Step number 1 out of a maximum of 534
All quantities printed in internal units (Hartrees-Bohrs-Radians)
NRF ne Abs NRFX
Error termination via Lnk1e in /public23/home/sca3840/software-sca3840/g16/l103.exe at Wed Feb 28 21:14:17 2024.