本帖最后由 牧生 于 2020-11-16 16:10 编辑
严格按照http://sobereva.com/476的步骤安装了Multiwfn 和g09
运行环境是虚拟机，centos7.7，设置为2核+2G
有如下几个疑问，
问题1：拷出一个wfn文件，使用 Multiwfn C2H2.wfn命令得到如下的图形，我觉得Multiwfn应该就是安装好了的吧？？？
第二个，将M$建立的SDS.pdb文件和RESP.sh 放在同一个英文名的目录下，（也试过用高斯建立SDS.pdb文件，都是一样的错误。也试过用H2O.pdb进行计算，一样的错误）
[jing@jing Downloads]$ ./RESP.sh SDS.pdb -11 Net charge = -1 Spin multiplicity = 1 Running optimization task via Gaussian... Running single point task via Gaussian... 问题2： 能看到这些信息，是不是证明g09和Multiwfn的安装都没错啊？？？？？ The task has failed! Exit the script... 但是这里仍然报错了 [jing@jing Downloads]$
第三个：查看gau.out文件的信息
Entering GaussianSystem, Link 0=g09 Initial command: /home/jing/g09/l1.exe/home/jing/g09/scratch/Gau-11033.inp -scrdir=/home/jing/g09/scratch/ Default is to use a total of 2 processors: 2 viashared-memory 1 via Linda Entering Link 1 = /home/jing/g09/l1.exePID= 11035.
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Citethis work as: Gaussian09, Revision A.01, M.J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M.A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M.Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y.Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K.N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K.Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M.Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V.Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R.L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P.Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O.Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, andD. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
****************************************** Gaussian 09: IA32L-G09RevA.01 8-May-2009 15-Nov-2020 ****************************************** %chk=gau.chk ---------------------------------------------------------------------- #B3LYP/def2TZVP em=GD3BJ scrf(solvent=water) pop=MK IOp(6/33=2,6/42=6 ) geom=allcheck guess=read ---------------------------------------------------------------------- QPErr --- A syntax error was detected in theinput line. 问题3： 显然，报错是在这里发生的，但是这个问题，应该如何解决啊 # B3LYP/def2TZVP em=GD3BJ scrf(solvent=w ' Last state="GCL" TCursr= 1177 LCursr= 8 Error termination via Lnk1e in/home/jing/g09/l1.exe at Sun Nov 15 21:37:24 2020. Jobcpu time: 0 days 0 hours 0 minutes 5.0 seconds.
Filelengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1
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发表于 Post on 2020-11-16 11:07:12
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发表于 Post on 2020-11-17 02:25:54
