标题: Gaussian计算ΔES-T一直显示killed怎么办——没有报错 [打印本页] 作者Author: NEW12138 时间: 2024-9-23 14:01 标题: Gaussian计算ΔES-T一直显示killed怎么办——没有报错 按照文献里的文字写了个计算，但算一段时间就会显示killed算不出来，gaussian16 linux版本，下面是我写的
%nprocshared=12
%mem=24GB
%chk=4C.chk
#p opt freq td=(nstates=20) um062x/6-311+g(d,p)
原文内容是All calculations were conducted using Gaussian 09 and Gaussview 6. ΔES-T was computed at UM06-2X/6-311+G(d,p) // UM06-2X/6-31G(d) of theory, and were validated by using ‘stable=opt’ keyword. MO analysis (Mulliken population) was conducted at UM06-2X/6-31G(d) of theory using the lowest energy conformation of singlet geometry. Isovalue was set as 0.02 in MO visualization.
分子长图片这样