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标题: Gamess做能量分解需要加赝势基组的问题 [打印本页]

作者
Author: gaolei0915 时间: 2015-5-4 08:35
标题: Gamess做能量分解需要加赝势基组的问题
本帖最后由 gaolei0915 于 2015-5-5 07:51 编辑

以下是我的输入文件

$CONTRL SCFTYP=RHF RUNTYP=eda ICHARG=0 ispher=1 mplevl=2
  pp=read MULT=1 $end
!$guess guess=hcore $end
$BASIS basnam(1)=metal,metal,ligH,ligH,ligH,ligH,ligH,ligH,ligN,ligH,ligH,ligH $END
$LMOEDA MATOM(1)=8 4 MCHARG(1)=0 0 MMULT(1)=1 1 $END
!$SCF DIIS=.t. SOSCF=.f. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END
$scf maxdii=100 $end
$SYSTEM TIMLIM=99999999 MWORDS=2000 memddi=2000 $END
$DATA
optimized by mp2/acct
C1
In    49.0          1.18390100 -0.45832000 0.00000000
In    49.0       -1.72577800 0.16930700 0.00000000
H    1.0          1.65019300 -0.93387600 -1.56986800
H    1.0          1.65019300 -0.93387600 1.56986800
H    1.0          -2.38437800 0.51631200 -1.53365500
H    1.0          -2.38437800 0.51631200 1.53365500
H    1.0          -0.75449500 -1.36849200 0.00000000
H    1.0          0.01146200 1.03523200 0.00000000
N    7.0          2.83357200 1.46468500 0.00000000
H    1.0          2.70044700 2.05141100 -0.81608000
H    1.0          3.80282000 1.16686400 0.00000000
H    1.0          2.70044700 2.05141100 0.81608000
$END
$metal
S 9
  1 2378.0400000             0.0000920
  2 360.9980000             0.0004790
  3    45.6335000             0.0125760
  4    28.5149000          -0.0884220
  5    17.8220000             0.2522560
  6    6.6299000          -0.7190570
  7    1.7095400             0.8596060
  8    0.7984450             0.4740660
  9    0.0435410             0.0017710
S 9
  1 2378.0400000             0.0000280
  2 360.9980000             0.0001990
  3    45.6335000             0.0018350
  4    28.5149000          -0.0201770
  5    17.8220000             0.0720460
  6    6.6299000          -0.2449900
  7    1.7095400             0.3932400
  8    0.7984450             0.3284130
  9    0.0435410          -0.2018870
S 1
  1    0.2047370             1.0000000
S 1
  1    0.0966770             1.0000000
S 1
  1    0.0518000             1.0000000
S 1
  1    0.0180000             1.0000000
P 9
  1 266.9020000             0.0001080
  2    14.7312000             0.0736840
  3    8.8277900          -0.2642980
  4    2.3595300             0.4947510
  5    1.1759100             0.4936840
  6    0.5675680             0.1638510
  7    0.2129400             0.0100830
  8    0.0828070          -0.0002200
  9    0.0320770             0.0001980
P 9
  1 266.9020000          -0.0000320
  2    14.7312000          -0.0152100
  3    8.8277900             0.0579220
  4    2.3595300          -0.1300470
  5    1.1759100          -0.1371410
  6    0.5675680          -0.0287310
  7    0.2129400             0.3016610
  8    0.0828070             0.5566390
  9    0.0320770             0.2912400
P 1
  1    0.2640000             1.0000000
P 1
  1    0.0416000             1.0000000
P 1
  1    0.0124000             1.0000000
D 7
  1 117.2790000             0.0002810
  2    32.6865000             0.0024780
  3    13.1906000          -0.0124390
  4    4.0182100             0.1400700
  5    2.1494800             0.3303050
  6    1.0912600             0.3753580
  7    0.5319410             0.2582690
D 1
  1    0.2436870             1.0000000
D 1
  1    0.0907000             1.0000000
D 1
  1    0.0302000             1.0000000
F 1
  1    0.2549000             1.0000000
F 1
  1    0.0895000             1.0000000

$END
$ligH
acct

$end
$ligN
acct

$end
$ligH
acct

$END
$ECP
  IN-ECP GEN    28    4
  1    ----- g-ul potential    -----
   0.0000000       2    1.0000000
  2    ----- s-ul potential    -----
281.1223500       2    15.3928220
   61.9014700       2    8.0558640
  4    ----- p-ul potential    -----
   67.4621540       2    13.9286720
134.9492500       2    13.3472340
   14.7461400       2    7.6141320
   29.6392620       2    7.3183650
  4    ----- d-ul potential    -----
   35.4932540       2    14.0347150
   53.1787730       2    14.5116160
   9.1772810       2    5.5505500
   12.3924100       2    5.0594150
  2    ----- f-ul potential    -----
-13.7280780       2    12.5390560
-18.2068660       2    12.5525610
In-ECP GEN
H-ecp none
H-ecp none
H-ecp none
H-ecp none
H-ecp none
H-ecp none
N-ecp none
H-ecp none
H-ecp none
H-ecp none
  $END

计算后出现以下错误

**** ERROR READING INPUT GROUP $BASIS *****
THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
$LMOEDA MATOM(1)=8 4 MCHARG(1)=0 0 MMULT(1)=1 1 $END
X
THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
  GBASIS NGAUSS NPFUNC NDFUNC NFFUNC DIFFSP
  DIFFS    POLAR    SPLIT2 SPLIT3 EXTFIL BASNAM
SYNTAX ERROR FOUND IN YOUR $BASIS GROUP
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Apr 28 16:35:55 2015
                  0  WORDS OF DYNAMIC MEMORY USED
CPU    0: STEP CPU TIME=    0.01 TOTAL CPU TIME=       0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME=       0.1 SECONDS, CPU UTILIZATION IS  20.00%
DDI Process 0: error code 911
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
DDI Process 19: terminated upon request. DDI Process 22: terminated upon request.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
unset echo
----- accounting info -----
Files used on the master node node7 were:
-rw-rw-r-- 1 zengyl zengyl  5428 Apr 28 16:35 /tmp/gamesstmp_9407/1.F05
-rw-rw-r-- 1 zengyl zengyl 32720 Apr 28 16:35 /tmp/gamesstmp_9407/1.F10
ls: No match.
ls: No match.
ls: No match.
Tue Apr 28 16:35:57 CST 2015
0.135u 0.106s 0:03.36 6.8%       0+0k 16+240io 0pf+0w

不知道我的输入文件哪里有问题呢?

作者
Author: brothers 时间: 2015-5-4 11:37
$符号前需要空一格。没细看，先试试吧

作者
Author: gaolei0915 时间: 2015-5-4 17:16

brothers 发表于 2015-5-4 11:37
$符号前需要空一格。没细看，先试试吧

你好，有空格的，不知道为什么读不进去

作者
Author: sobereva 时间: 2015-5-5 04:36

gaolei0915 发表于 2015-5-4 17:16
你好，有空格的，不知道为什么读不进去

最好把输入文件直接作为附件传上来，这样空格就不会丢失。或者贴输入文件的时候选择“代码”方式进行粘贴。
注意ligH的基组定义了两遍，应删掉一处。

作者
Author: gaolei0915 时间: 2015-5-5 07:52

sobereva 发表于 2015-5-5 04:36
最好把输入文件直接作为附件传上来，这样空格就不会丢失。或者贴输入文件的时候选择“代码”方式进行粘 ...

谢谢，我已经把输入文件传上来了，麻烦您帮忙看一下，谢谢谢谢

作者
Author: sobereva 时间: 2015-5-5 11:51
$BASIS basnam(1)=metal,metal,ligH,ligH,ligH,ligH,ligH,ligH,ligN,ligH,ligH,ligH $END 这行写得太长了，因此后面一部分，包括$END在内被当做没写。中间换行一次即可

作者
Author: gaolei0915 时间: 2015-5-6 15:38

sobereva 发表于 2015-5-5 11:51
$BASIS basnam(1)=metal,metal,ligH,ligH,ligH,ligH,ligH,ligH,ligN,ligH,ligH,ligH $END 这行写得太长了， ...

谢谢您，问题解决了

作者
Author: 小菜鸟求关照 时间: 2015-5-21 16:16

gaolei0915 发表于 2015-5-6 15:38
谢谢您，问题解决了

您好请问您这个问题是怎么解决的呢？谢谢

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