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weixp2008

木虫 (著名写手)

应助: 15 (小学生)
金币: 9171.1
散金: 75
红花: 2
帖子: 1190
在线: 458.2小时
虫号: 753583
注册: 2009-04-21
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】ILLEGAL BASIS FUNCTION REQUESTED. 已有1人参与

输入文件：
File created by MacMolPlt 7.3
$CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MAXIT=30 MULT=1 $END
$SYSTEM TIMLIM=525600 MEMORY=1000000 $END
!$BASIS GBASIS=MINI $END
$SCF DIRSCF=.TRUE. $END
$STATPT OPTTOL=0.0001 NSTEP=20 HSSEND=.t. $END
$DATA
Title
DNH 2

Cu 29.0    0.00000    0.00000 -1.13570
$END
$ECP
  CU-ECP GEN    10    2
  3    ----- d potential    -----
-10.0000000       1 511.9951763
-72.5548282       2    93.2801074
-12.7450231       2    23.2206669
  4    ----- s-d potential    -----
   3.0000000       0 173.1180854
   23.8351825       1 185.2419886
473.8930488       2    73.1517847
157.6345823       2    14.6884157
  4    ----- p-d potential    -----
   5.0000000       0 100.7191369
   6.4990936       1 130.8345665
351.4605395       2    53.8683720
   85.5016036       2    14.0989469
  $END
输出文件：

Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
K:\WinGAMESS/gamess.08.exe Cu-Cu_135

      ******************************************************
      *       GAMESS VERSION = 11 APR 2008 (R1)       *
      *          FROM IOWA STATE UNIVERSITY          *
      * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
      * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
      *       K.A.NGUYEN, S.J.SU, T.L.WINDUS,          *
      *    TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY    *
      *       J.COMPUT.CHEM.  14, 1347-1363(1993)       *
      ******************* WINDOWS VERSION ******************

   SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
   AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
   CONTRIBUTIONS TO THE CODE:
   IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL,
   PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN,
   WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV,
   GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
   JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF,
   BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
   SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO.

   ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
   IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
   UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
      TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
      KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
   UNIVERSITY OF AARHUS: FRANK JENSEN
   UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
   NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
   UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
   UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
   UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
   UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
   MIE UNIVERSITY: HIROAKI UMEDA
   MICHIGAN STATE UNIVERSITY:
      KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH
   UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
   FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
      OLIVIER QUINET, BENOIT CHAMPAGNE
   UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
   INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE
   UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
   KYUSHU UNIVERSITY:
      HARUYUKI NAKANO,
      FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
      HIROTOSHI MORI AND EISAKU MIYOSHI
   PENNSYLVANIA STATE UNIVERSITY:
      TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
      SHARON HAMMES-SCHIFFER

EXECUTION OF GAMESS BEGUN Sun Oct 18 11:52:26 2009

         ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by MacMolPlt 7.3
INPUT CARD> $CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MAXIT=30 MULT=1 $END
INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END
INPUT CARD> !$BASIS GBASIS=MINI $END
INPUT CARD> $DFT NRAD=99  $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=20 HSSEND=.t. $END
INPUT CARD> $DATA
INPUT CARD>Title
INPUT CARD>DNH 2
INPUT CARD>
INPUT CARD>Cu 29.0    0.00000    0.00000 -1.13570
INPUT CARD>$END
INPUT CARD>$ECP
INPUT CARD>  CU-ECP GEN    10    2
INPUT CARD>  3    ----- d potential    -----
INPUT CARD> -10.0000000       1 511.9951763
INPUT CARD> -72.5548282       2    93.2801074
INPUT CARD> -12.7450231       2    23.2206669
INPUT CARD>  4    ----- s-d potential    -----
INPUT CARD>    3.0000000       0 173.1180854
INPUT CARD>    23.8351825       1 185.2419886
INPUT CARD> 473.8930488       2    73.1517847
INPUT CARD> 157.6345823       2    14.6884157
INPUT CARD>  4    ----- p-d potential    -----
INPUT CARD>    5.0000000       0 100.7191369
INPUT CARD>    6.4990936       1 130.8345665
INPUT CARD> 351.4605395       2    53.8683720
INPUT CARD>    85.5016036       2    14.0989469
INPUT CARD>  $END
1000000 WORDS OF MEMORY AVAILABLE

   LEBEDEV GRID-BASED DFT OPTIONS
   ------------------------------
   DFTTYP=B3LYP
   NRAD  =    99    NLEB  =    302
   NRAD0 =    24    NLEB0 =    110
   SWOFF = 5.00E-03 (PURE SCF -> DFT)
   SWITCH= 3.00E-04 (COARSE -> TIGHT GRID)
   THRESH= 0.00E+00 GTHRE= 1.00E+00

   RUN TITLE
   ---------
Title

THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS    2
*** ERROR, ILLEGAL BASIS FUNCTION TYPE=$END    IGAUSS= 0
ERROR OCCURED READING ATOM NO. 1, INPUT ATOM NO. 1, NAME=CU
CHARGE= 29.0 X,Y,Z=    0.00000000    0.00000000 -1.13570000
LUCY: DO NOT WORRY, CHARLIE BROWN, WE LEARN MORE
      FROM LOSING THAN WE DO FROM WINNING.
CHARLIE: THEN THAT MAKES ME THE SMARTEST PERSON IN
      THE WORLD!

      ILLEGAL       BASIS FUNCTION REQUESTED.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Oct 18 11:52:26 2009
440000 WORDS OF DYNAMIC MEMORY USED
STEP CPU TIME =    0.05 TOTAL CPU TIME =       0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME=       0.0 SECONDS, CPU UTILIZATION IS 111.90%
A fatal error occurred on DDI Process 0.
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
大家看看怎么回事，谢谢

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