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mawenfeng415

金虫 (小有名气)

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虫号: 1623494
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专业: 原子和分子物理

[求助] molpro 运行出错

输入文件如下：
   ***,LiCl
   memory,128,m
   gprint,basis,orbitals=6,civector
   geometry={Li;Cl,Li,rLiCl}
   rvec=[1.0,1.1,1.2,1.3,1.4,1.5,1.6,1.7,1.8,1.9,2.0,2.05,2.1,2.15,2.2,2.25,2.3,2.4,2.5,2.6,2.8,3.0,3.5,4.0,4.5,5.0,5.5,6.0,6.5,7.0,8.0,9.0,10.0,11.0,12.0,13.0,14.0,15.0,16.0] ang
   do i=1,#rvec
   rLiCl=rvec(i)
   basis=avqz
   hf;
   ehf(i)=energy(1)
   {multi;
   occ,10,4,4,0;closed,4,1,1,0;
   wf,20,4,0;state,4;Lquant,2;}
   e1cas(i)=energy(1);
   e2cas(i)=energy(2);
   e3cas(i)=energy(3);
   e4cas(i)=energy(4);
   {mrci;MAXITER,200,500;orbital,ignore_error=1
   occ,10,4,4,0;closed,4,1,1,0;core,4,1,1,0;
   wf,20,4,2;option,nstati=8;state,4}
      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);
   table,rvec,ehf,e1mrda,e2mrda,e3mrda,e4mrda
   save,LiCl.tab
   title,Results for LiCl,basis $basis
   enddo
输出总是出现如下错误，怎么修改啊？
FILE 1 RECORD 1500 OFFSET=       0. NOT FOUND

Records on file 1

IREC NAME  TYPE       OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT  MPP_STATE
1    500  VAR       4096. 88802.       df       0    0    0    1
2    610  BASINP    92898.    8192.       df       0    0    0    1
3    700  GEOM    101090. 23216.       df       0    0    0    1
4    900  SYMINP    124306.    827.       df       0    0    0    1
5    950  ZMAT    125133.    88.       df       0    0    0    1
6    970  AOBASIS 125221.    924.       df       0    0    0    1
7 1000  BASIS    126145.    4310.       df       0    0    0    1
8    129  P2S       130455.    920.       df       0    0    0    1
9    960  ABASIS    131375.    563.       df       0    0    0    1
  10 1100  S       131938.    3895.       df       0    0    0    1
  11 1400  T       135833.    3895.       df       0    0    0    1
  12 1410  V       139728.    3895.       df       0    0    0    1
  13 1200  H0       143623.    3895.       df       0    0    0    1
  14 1210  H01       147518.    3895.       df       0    0    0    1
  15 1080  AOSYM    151413.    172.       df       0    0    0    1
  16 1600  SMH       151585.    3893.       df       0    0    0    1
  17 1650  MOLCAS    155478. 54826.       df       0    0    0    1
  18 1700  OPER    210304. 11719.       df       20    0    0    1
  19 1380  JKOP    222023.  1825024.       df       0    0    0    1
  20 1700  OPER    2047047. 41316.       df       0    18    18    1

? Error
? Record not found
? The problem occurs in readm
请高手们求详细解答。

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