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mawenfeng415

金虫 (小有名气)

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虫号: 1623494
注册: 2012-02-17
性别: GG
专业: 原子和分子物理

[求助] molpro 运行出错

为什么求出的曲线是震荡的？
输入文件如下：
   ***,LiCl
   memory,60,m
   gprint,basis,orbitals=4,civector
   geometry={Li;Cl,Li,rLiCl}
   rvec=[1.0,1.1,1.2,1.3,1.4,1.5,1.6,1.7,1.8,1.9,2.0,2.5,2.6,3.0,3.5,4.0,4.5,5.0,5.5,5.6,5.8,5.9,6.0,6.1,6.2,6.3,6.4,6.5,6.6,6.7,6.8,6.9,7.0,8.0,9.0,10.0,11.0,12.0,13.0,14.0,15.0,16.0,18.0] ang
   do i=1,#rvec
   rLiCl=rvec(i)
   basis=avqz
   hf;
   ehf(i)=energy(1)
   {multi;
   occ,8,3,3,0;closed,5,1,1,0;
   wf,20,3,0;Lquant,1;}
   e1cas(i)=energy(1);
   e2cas(i)=energy(2);
   {mrci,check=0;orbital,ignore_error;
   occ,8,3,3,0;closed,5,1,1,0;core,5,1,1,0;
   wf,20,3,0;option,nstati=4;}
      e1mrci(i)=energy(1);
      e1mrda(i)=energd(1);
   table,rvec,ehf,e1mrda
   save,LiCl.tab
   title,Results for LiCl,basis $basis
   enddo
输出结果如下：
1.0 -466.1294593 -465.9816344
   1.1 -466.4132956 -466.2702298
   1.2 -466.6244971 -466.1455674
   1.3 -466.7753238 -466.2313596
   1.4 -466.8797649 -466.7443837
   1.5 -466.9501947 -466.8617340
   1.6 -466.9963508 -466.6741125
   1.7 -467.0254537 -466.9447424
   1.8 -467.0426934 -466.4603611
   1.9 -467.0517418 -466.9876306
   2.0 -467.0551767 -464.6108939
   2.5 -467.0353506 -467.0251917
   2.6 -467.0287454 -467.0237818
   3.0 -467.0023228 -467.0254933
   3.5 -466.9739480 -466.8886113
   4.0 -466.9518099 -466.1772926
   4.5 -466.9347448 -466.8553181
   5.0 -466.9214207 -466.9896837
   5.5 -466.9108053 -467.0269363
   5.6 -466.9089381 -465.9699087
   5.8 -466.9054203 -466.9320624
   5.9 -466.9037614 -467.0223690
   6.0 -466.9021639 -466.6611873
   6.1 -466.9006246 -466.9791568
   6.2 -466.8991402 -467.0138725
   6.3 -466.8977076 -467.0328475
   6.4 -466.8963242 -466.5475732
   6.5 -466.8949874 -466.4958467
   6.6 -466.8936947 -467.0358892
   6.7 -466.8924438 -467.0273590
   6.8 -466.8912328 -466.5344676
   6.9 -466.8900595 -467.0287771
   7.0 -466.8889223 -466.2926032
   8.0 -466.8792002 -467.0283780
   9.0 -466.8717214 -467.0094948
10.0 -466.8657739 -464.6418484
11.0 -466.8609245 -467.0285566
12.0 -466.8568915 -465.3473465
13.0 -466.8534841 -467.0279868
14.0 -466.8505658 -467.0299572
15.0 -466.8480386 -467.0231719
16.0 -466.8458286 -467.0283384
18.0 -466.8421472 -466.1336679
做出的图没有任何的物理意义，问题出在哪儿？应该怎么去设置？
请高人详细指点一下，感激不尽！

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