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[求助]
THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE.
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算能量分解，怎么老是这个错误， 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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