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[求助]
GAMESS输入文件求助
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$CONTRL SCFTYP=RHF ICHARG=0 MULT=1 COORD=COORD pp=read RELWFN=DK $END $SYSTEM TIMLIM=2000 MEMORY=900000 $END $GUESS GUESS=HUCKEL $END $DATA uo2co3 hf C1 U 92.0 0.0868712118 -0.000000001 0.1633241144 S 4 1 2.4440000 0.2802780 2 1.4330000 -1.3231100 3 0.6677000 1.3949990 4 0.2556000 0.4531230 S 5 1 2.4440000 -0.0837540 2 1.4330000 0.6082360 3 0.6677000 -0.8184330 4 0.2556000 -0.9057530 5 0.1200000 1.2340200 S 1 1 0.0400000 1.0000000 P 3 1 1.1380000 -0.5581500 2 0.6874000 0.9701720 3 0.2506000 0.5419030 P 4 1 1.1380000 0.2257630 2 0.6874000 -0.4204690 3 0.2506000 -0.5459030 4 0.1200000 0.7429360 P 1 1 0.0400000 1.0000000 D 1 1 0.3826000 1.0000000 D 1 1 0.1473000 1.0000000 F 2 1 4.1130000 0.2189930 2 1.6970000 0.4595390 F 2 1 0.6774000 0.4216990 2 0.2510000 0.1790660 O 8.0 -0.0035237023 0.0000000043 2.32220602783 N31 6 O 8.0 1.9275622146 0.0000000043 1.2951920367 N31 6 O 8.0 -0.0389334201 -1.7519162294 -0.0731299553 N31 6 O 8.0 -0.038933422 1.7519162309 -0.0731299589 N31 6 O 8.0 1.9081335885 0.0000000019 3.5878237461 N31 6 C 6.0 1.3452871707,-0.0000000112,2.5293774024 N31 6 $END $ECP U-ECP GEN 78 4 7 ----- g potential ----- -0.2252710 0 4.5162725 -53.7805701 1 368.6876952 -516.3052053 2 112.7576708 -202.6738222 2 30.2032915 -62.5644049 2 10.2978355 -21.5589559 2 3.4910515 -1.5390545 2 1.2668391 8 ----- s-g potential ----- 2.6118816 0 257.3529442 81.2356657 1 83.1605428 353.2465364 2 29.7200513 311.9292234 2 6.2482132 -423.5525795 2 4.1634672 293.2160836 2 3.0001511 -21.3442552 2 1.5600000 1.6692548 2 0.8700000 8 ----- p-g potential ----- 1.8414388 0 288.7298250 75.7054755 1 76.7838420 288.4601674 2 24.8252003 250.7289429 2 5.1248735 -318.8968061 2 3.7603300 160.0844924 2 2.9761706 33.7801891 2 1.9919017 -2.0699997 2 0.9738832 6 ----- d-g potential ----- 2.9082064 0 350.4699407 74.3577628 1 166.7091301 587.1140329 2 85.8206119 317.2543679 2 26.9842255 102.8422117 2 7.1565592 22.4214278 2 1.2840855 7 ----- f-g potential ----- 3.9350339 0 251.2670754 64.9434120 1 108.0109218 265.1804776 2 114.8021895 389.4284090 2 39.9112545 153.4767221 2 11.9039784 12.0807444 2 3.3850772 -1.3510138 2 1.2677607 $END 以上是输入文件，不知道错在哪里？总是说ILLEGAL BASIS FUNCTION REQUESTED然后计算就结束了。搞了一整天都没办法解决？请高手指点啊，基组来自EMSL网站。 |
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7楼2011-06-30 13:12:08
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2楼2011-06-26 09:05:01
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还是一样的错误 RUN TITLE --------- uo2co3 hf THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 *** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 1.01111949 *** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 0.90974563 *** WARNING! ATOM 1 SHELL 3 TYPE S HAS NORMALIZATION 2.56780136 *** WARNING! ATOM 1 SHELL 9 TYPE P HAS NORMALIZATION 1.64704378 *** WARNING! ATOM 1 SHELL 10 TYPE P HAS NORMALIZATION 2.23302114 *** WARNING! ATOM 1 SHELL 16 TYPE D HAS NORMALIZATION 1.01751835 *** WARNING! ATOM 1 SHELL 17 TYPE D HAS NORMALIZATION 3.43113266 *** WARNING! ATOM 1 SHELL 22 TYPE F HAS NORMALIZATION 1.33516306 *** ERROR, ILLEGAL BASIS FUNCTION TYPE=O NGAUSS= 8 ERROR OCCURED READING ATOM NO. 2, INPUT ATOM NO. 2, NAME=O CHARGE= 8.0 X,Y,Z= -0.00352370 0.00000000 2.32220603 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 Tue Jun 28 16:02:55 2011 580000 WORDS OF DYNAMIC MEMORY USED CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 0.00% 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... ddikick.x: Sending kill signal to DDI processes. DDI Process 1: terminated upon request. DDI Process 3: terminated upon request. DDI Process 5: terminated upon request. DDI Process 6: terminated upon request. DDI Process 7: terminated upon request. DDI Process 2: terminated upon request. DDI Process 4: terminated upon request. ddikick.x: Execution terminated due to error(s). unset echo Tue Jun 28 16:02:57 CST 2011 0.073u 0.027s 0:02.44 3.6% 0+0k 0+0io 0pf+0w 是不是基组的写法有问题呢？对不同原子采用不同的基组可以这么写吗 |
3楼2011-06-28 16:04:53
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INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 159 ..... DONE SETTING UP THE RUN ..... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 0.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 0.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. 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 GENERAL BASIS FUNCTION REQUESTED. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Jun 28 16:22:19 2011 580000 WORDS OF DYNAMIC MEMORY USED CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 0.00% 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... ddikick.x: Sending kill signal to DDI processes. DDI Process 2: terminated upon request. DDI Process 3: terminated upon request. DDI Process 5: terminated upon request. DDI Process 1: terminated upon request. DDI Process 4: terminated upon request. DDI Process 7: terminated upon request. DDI Process 6: terminated upon request. ddikick.x: Execution terminated due to error(s). unset echo Tue Jun 28 16:22:21 CST 2011 0.065u 0.035s 0:03.96 2.2% 0+0k 0+0io 0pf+0w |
4楼2011-06-28 16:23:58