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mawenfeng415

金虫 (小有名气)

应助: 0 (幼儿园)
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在线: 47.6小时
虫号: 1623494
注册: 2012-02-17
性别: GG
专业: 原子和分子物理

[求助] MOLPRO

!MRCI trans       <2.1|DMZ|1.1> -0.678689002575 au = -1.724942395165 Debye

!MRCI trans       <3.1|DMZ|1.1> -0.479517099659 au = -1.218731070151 Debye

!MRCI trans       <3.1|DMZ|2.1> -1.463635605524 au = -3.719946982286 Debye

!MRCI trans       <4.1|DMZ|1.1>    0.000280474956 au =    0.000712849539 Debye

!MRCI trans       <4.1|DMZ|2.1>    0.968473179172 au =    2.461452062720 Debye

!MRCI trans       <4.1|DMZ|3.1> -0.816691585423 au = -2.075686999680 Debye

!MRCI trans       <5.1|DMZ|1.1>    0.172533051383 au =    0.438506552734 Debye

!MRCI trans       <5.1|DMZ|2.1> -0.500301954427 au = -1.271557441333 Debye

!MRCI trans       <5.1|DMZ|3.1>    3.196271605389 au =    8.123579986824 Debye

!MRCI trans       <5.1|DMZ|4.1>    0.539000865272 au =    1.369913819159 Debye

!MRCI trans       <9.1|DMZ|1.1>    0.134046837024 au =    0.340690760044 Debye

!MRCI trans       <9.1|DMZ|2.1> -0.182397839639 au = -0.463578701271 Debye

!MRCI trans       <9.1|DMZ|3.1>    0.417810809522 au =    1.061899597264 Debye

!MRCI trans       <9.1|DMZ|4.1> -0.404868599201 au = -1.029005934356 Debye

!MRCI trans       <9.1|DMZ|5.1>    1.322906835115 au =    3.362273553991 Debye

!MRCI trans       <8.1|DMZ|1.1>    0.081621569071 au =    0.207447747520 Debye

!MRCI trans       <8.1|DMZ|2.1> -0.467184493512 au = -1.187386765021 Debye

!MRCI trans       <8.1|DMZ|3.1>    0.085941130977 au =    0.218426259668 Debye

!MRCI trans       <8.1|DMZ|4.1>    0.587483239479 au =    1.493135651796 Debye

!MRCI trans       <8.1|DMZ|5.1>    1.148142806715 au =    2.918096794691 Debye

!MRCI trans       <8.1|DMZ|9.1>    0.612759782433 au =    1.557378007836 Debye

? Error
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in
这个NOCHECK选项应该加在哪儿呢？我的输入文件如下：
   ***,LiCl
   memory,128,m
   gprint,basis,orbitals=6,civector
   geometry={Li;Cl,Li,rLiCl}
   rvec=[1.0,1.1,1.2,1.3,1.4,1.5,1.6,1.7,1.8,1.9,1.92,1.94,1.96,1.97,1.98,1.99,2.0,2.05,2.1,2.15,2.2,2.25,2.3,2.4,2.5,2.6,2.8,3.0,3.5,4.0,4.5,5.0,5.5,5.6,5.8,5.9,6.0,6.5,7.0,7.5,8.0,8.2,8.3,8.4,8.5,8.6,8.7,8.8,9.0,10.0,11.0,12.0,13.0,14.0,15.0,16.0,17.0,18.0,19.0,20.0,25.0] ang
   do i=1,#rvec
   rLiCl=rvec(i)
   basis=avqz
   hf;check=0;
   ehf(i)=energy(i)
   {multi;
   occ,10,3,3,0;closed,5,1,1,0;
   wf,20,1,0;state,7;Lquant,0;}
   e1cas(i)=energy(1);
   e2cas(i)=energy(2);
   e3cas(i)=energy(3);
   e4cas(i)=energy(4);
   e5cas(i)=energy(5);
   e6cas(i)=energy(6);
   e7cas(i)=energy(7);
   {mrci;orbital,ignore_error=1;
   occ,10,3,3,0;closed,5,1,1,0;core,5,1,1,0;
   wf,20,1,0;option,nstati=14;state,7;}
   e1mrci(i)=energy(1);
   e1mrda(i)=energd(1);
   e2mrci(i)=energy(2);
   e2mrda(i)=energd(2);
   e3mrci(i)=energy(3);
   e3mrda(i)=energd(3);
   e4mrci(i)=energy(4);
   e4mrda(i)=energd(4);
   e5mrci(i)=energy(5);
   e5mrda(i)=energd(5);
   e6mrci(i)=energy(6);
   e6mrda(i)=energd(6);
   e7mrci(i)=energy(7);
   e7mrda(i)=energd(7);
   table,rvec,ehf,e1mrda,e2mrda,e3mrda,e4mrda,e5mrda,e6mrda,e7mrda
   save,LiCl.tab
   title,Results for LiCl,basis $basis
   enddo
请高手指点，必当重谢！

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