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¡¾ÇóÖú¡¿¸ß˹¼ÆËã³öÏÖFatal Problem: The smallest alpha delta epsilon is -0.785373
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ÊäÈëÎļþ£º #p pw91pw91/LANL2DZ IOP(9/40=2) td(Singlets,nstates=800) SCF=QC ¼ÆËãµÄ½ðÌåϵ ³ö´íÐÅϢΪ£º SCF Done: E(RPW91-PW91) = -1626.10241134 a.u. after 363 cycles Convg = 0.1452D-07 1496 Fock formations. S**2 = 0.0000 -V/T = 4.1595 Leave Link 508 at Mon Jan 31 18:17:11 2011, MaxMem= 1342177280 cpu: 20539.8 (Enter /home/bjwang/g09/l801.exe) Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 114 NBE= 114 NFC= 0 NFV= 0 NROrb= 264 NOA= 114 NOB= 114 NVA= 150 NVB= 150 **** Fatal Problem: The smallest alpha delta epsilon is -0.78537370D-01 Error termination via Lnk1e in /home/bjwang/g09/l801.exe at Mon Jan 31 18:17:13 2011. Job cpu time: 0 days 5 hours 42 minutes 27.5 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 2 Scr= 1 2960,2 Bot ÔÀ´Ã»¼Ó SCF=QCÒ²³ö´í {Convergence criterion not met. SCF Done: E(RPW91-PW91) = -1626.25912185 A.U. after 129 cycles Convg = 0.7743D-06 -V/T = 4.1456 KE= 5.169870170919D+02 PE=-7.844126676834D+03 EE= 3.465236284725D+03 Convergence failure -- run terminated. Error termination via Lnk1e in /home/bjwang/g09/l502.exe } ÔËÐÐͬÑùСÌåϵû³ö´í£¨Ã»¼ÓSCF=QC£©£¬¶Ô³Æ¼ÓÁ˼¸¸öÔ×Ӿͳö´íÁË£¡ÄÄλÀÏÐÖ°ïæ¿´¿´ÎÊÌâ³öÔÚÄÄ£¿Ð»Ð»£¡×£¸÷λ´º½Ú¿ìÀÖ£¡ ÂÛ̳ÖÐÓÐλÐֵܳöÏÖÀàËÆµÄ´íÎó²»ÖªÈçºÎ½â¾öµÄ£¿http://muchong.com/html/201101/2747887.html [ Last edited by bjwang on 2011-2-1 at 12:51 ] |
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