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