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[求助]
THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE.
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算能量分解，怎么老是這個(gè)錯(cuò)誤， THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE. THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS 7.081188E-06 THERE ARE 1 EIGENVALUES LESS THAN QMTTOL= 1.00E-05 EIGENVECTORS BELOW -QMTTOL- ARE DROPPED FROM THE MO SPACE, IN ORDER TO ELIMINATE THE APPROXIMATE LINEAR DEPENDENCE. THIS WILL MOST LIKELY CHANGE THE ENERGY ON THE ORDER OF TENS OF MICROHARTREES, DEPENDING ON THE NUMBER OF ORBITALS REMOVED. THE VALUE OF QMTTOL CAN BE CHANGED IN $CONTRL: JOBS WITH EIGENVALUES BELOW 1.0E-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0E-07 AND 1.0E-06 MAY REQUIRE LOOSENING OF THE DENSITY CRITERION (CONV IN $SCF), MORE ACCURATE INTEGRAL EVALUATION (ICUT=11 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX CONSTRUCTION (FDIFF=.FALSE. IN $SCF), OR CHANGING THE SCF CONVERGER (DIIS=.TRUE. IN $SCF). NO $VEC INPUT FOUND - STOP EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Apr 1 18:16:20 2012 5094020 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 77.27% 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. ddikick.x: Execution terminated due to error(s). |
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5樓2012-04-05 16:21:44
beefly
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zhou2009: 金幣+5 2012-04-05 16:35:39
zhou2009: 金幣+5 2012-04-05 16:35:39
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基組線性依賴問(wèn)題。如果原子排列比較緊湊的團(tuán)簇用了過(guò)于彌散的基函數(shù)，容易導(dǎo)致基組線性依賴問(wèn)題。這個(gè)問(wèn)題還與積分精度參數(shù)，以及程序的積分算法有關(guān)。所以往往一個(gè)程序能處理的基組，放到另一個(gè)程序就發(fā)生問(wèn)題。在常用程序中，相同基組發(fā)生線性依賴問(wèn)題從嚴(yán)重到輕微的一般順序是：CFour > GAMESS ~ NWChem > Gaussian > Molpro ~ Molcas 如果提高積分精度不解決問(wèn)題，就要?jiǎng)h除發(fā)生問(wèn)題的個(gè)別基函數(shù)，或者換精度更高的程序。 |
2樓2012-04-03 11:17:45
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