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标题: TS+IRC能否用link1放入一个输入文件中？ [打印本页]

作者
Author: 大头攒毛 时间: 2023-8-8 12:35
标题: TS+IRC能否用link1放入一个输入文件中？
大家好，请问一下，能否把TS任务和IRC扫描任务放入同一个输入文件中？以下是我的输入文件内容，麻烦大家看看有问题吗？

%chk=f87v_w3_old_ts_irc.chk
%mem=20GB
%nprocshare=56
#p opt=(calcfc,ts,noeigen) freq ub3lyp/genecp scrf=(read,pcm) em=gd3bj

Generated by Multiwfn

0 4
C             -1 56.13000000 44.38000000 42.97000000
H             0 55.75881850 43.82484617 43.80601945
C             -1 55.20000000 45.62000000 42.71000000
H             0 55.70000000 46.56000000 42.50000000
C             -1 54.30000000 45.32000000 41.55000000
H             0 53.50000000 46.06000000 41.52000000
H             0 54.73000000 45.56000000 40.58000000
H             0 53.87000000 44.33000000 41.56000000
C             -1 54.26000000 45.86000000 43.91000000
H             0 54.82000000 46.06000000 44.83000000
H             0 53.76000000 46.81000000 43.69000000
H             0 53.51000000 45.08000000 43.99000000
N             -1 49.75000000 45.66000000 47.97000000
C             -1 48.80000000 46.46000000 48.59000000
C             -1 50.91000000 46.42000000 48.21000000
C             -1 49.25000000 47.72000000 49.03000000
C             -1 50.64000000 47.72000000 48.73000000
C             -1 52.24000000 45.95000000 47.83000000
H             0 53.12000000 46.49000000 48.16000000
C             -1 52.52000000 44.65000000 47.18000000
N             -1 51.60000000 43.74000000 46.80000000
C             -1 52.39000000 42.74000000 46.21000000
C             -1 53.77000000 43.02000000 46.26000000
C             -1 53.89000000 44.25000000 46.93000000
C             -1 51.80000000 41.54000000 45.79000000
H             0 52.47000000 40.93000000 45.18000000
C             -1 50.48000000 41.06000000 45.89000000
C             -1 50.00000000 39.89000000 45.34000000
C             -1 48.35000000 40.99000000 46.44000000
N             -1 49.50000000 41.76000000 46.60000000
C             -1 48.64000000 39.81000000 45.65000000
C             -1 47.11000000 41.45000000 46.95000000
H             0 46.31000000 40.74000000 46.77000000
C             -1 46.73000000 42.69000000 47.61000000
C             -1 45.46000000 43.05000000 47.95000000
N             -1 47.67000000 43.67000000 47.82000000
C             -1 46.95000000 44.68000000 48.40000000
C             -1 47.48000000 46.01000000 48.68000000
H             0 46.80000000 46.66000000 49.22000000
Fe             0 49.58000000 43.73000000 47.14000000
C             -1 45.54000000 44.40000000 48.46000000
O             0 49.14000000 44.18000000 45.63000000
S             0 50.41000000 43.10000000 49.46000000
C             -1 48.56000000 41.25000000 40.79000000
C             0 49.43000000 42.50000000 40.74000000
C             0 49.64000000 42.98000000 42.18000000
C             0 50.58000000 44.21000000 42.26000000
C             0 50.16000000 45.54000000 41.48000000
C             0 48.70000000 46.07000000 41.68000000
H             0 49.17883214 40.39063111 40.94307477
H             0 47.86079850 41.33408244 41.59557272
H             0 49.05000000 43.29000000 40.07000000
H             0 50.37000000 42.20000000 40.27000000
H             0 50.11000000 42.19000000 42.78000000
H             0 49.34474547 43.62608873 44.04771092
H             0 51.57000000 43.83000000 41.96000000
H             0 50.59000000 44.51000000 43.31000000
H             0 50.38000000 45.36000000 40.42000000
H             0 50.87000000 46.36000000 41.68000000
H             0 48.07000000 45.57000000 40.95000000
H             0 48.25000000 46.15000000 42.68000000
H             0 48.71000000 47.09000000 41.28000000
H             0 51.72000000 43.10000000 49.46000000
H             0 51.33414857 48.52295221 48.86537177
H             0 48.67651938 48.49970811 49.48615265
H             0 44.74721004 45.03398702 48.79829653
H             0 44.57797849 42.45133872 47.85757312
H             0 54.78650312 44.77082645 47.19442762
H             0 54.56410881 42.41935284 45.86819113
H             0 47.95563906 39.03880638 45.36397465
H             0 50.56504675 39.17511959 44.77913623
H             0 57.12386306 44.71707519 43.17860618
H             0 56.14047259 43.75387310 42.10238520
H             0 48.02945367 41.14753403 39.86646260

C N O H S 0
6-31g(d)
****
Fe 0
lanl2dz
****

Fe 0
lanl2dz

eps=4
epsinf=1.9

--link1--
%chk=f87v_w3_old_ts_irc.chk
%mem=20GB
%nprocshare=56
#p irc=(maxpoints=250,lqa,recalc=5,calcfc) ub3lyp/genecp scrf=(read,pcm) em=gd3bj guess=read geom=allcheck

C N O H S 0
6-31g(d)
****
Fe 0
lanl2dz
****

Fe 0
lanl2dz

eps=4
epsinf=1.9

作者
Author: sobereva 时间: 2023-8-8 21:53
没明显问题
写pcm多余，本来就是默认的
不要做出用56核才给区区20GB内存的事，此文说了
Gaussian的安装方法及运行时的相关问题
http://sobereva.com/439（http://bbs.keinsci.com/thread-10814-1-1.html）

作者
Author: 大头攒毛 时间: 2023-8-8 23:28

sobereva 发表于 2023-8-8 21:53
没明显问题
写pcm多余，本来就是默认的
不要做出用56核才给区区20GB内存的事，此文说了

好的，谢谢sob老师的指点

作者
Author: mfdsrax2 时间: 2023-8-9 10:30
优化的时候计算了频率，算IRC就不用重新算了。把calcfc改成rcfc，可以节约时间

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