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ÓÃhairenÌû×Ó£¨http://muchong.com/bbs/viewthread.php?tid=3062003 £©ÖеÄËãÀý¼ÆËãMP2£¬Ëãµ½l811Í£µô£¬ÌáʾÈçÏ£¬ÕâÊÇʲôÔÒòÄØ£¿¶øÇÒËãÁ˰˸öСʱÒÔÉÏ (Enter /home/tt26/g03/l811.exe) MDV= 2097152000. Form MO integral derivatives with frozen-active canonical formalism. MOERI=1 MOERIx=1 NAtoms= 6 NAtomA= 6 NAtomX= 6. Discarding MO integrals. MO basis two electron integral derivatives will not be stored on disk. IAlg= 3 DoFC=T DoPWx=T Debug=F. Frozen-core window: NFC= 14 NFV= 0. Reordered first order wavefunction length = 72072018 Warning! MaxDisk= -1 but minimum for overlay 11= 1324575699.. WUsed= 61301525 WInt= 447076 WEnd= 591973376 Dk804= 408930363. Dk1111= 0. Dk1112= 1262827098. MaxDsk= -1 LAFull= 72072018 DskLim= -1. NUsed= 3715030329. 2748069113. 1876652948. 1710875638. 1395464634. 1185190631. Warning: trying to use only -1. words of disk, but minimum is 1185190631.. In DefCFB: NBatch= 6, ICI= 23, ICA= 44, LFMax= 44 Large arrays: LIAPS= 455618592, LIARS= 423807384 words. In StABat: MaxSiz= 59 MinSiz= 55 NAtomB= 6 DoIAMN: NPSUse= 10. ʹÓÃÊäÈëÎļþ %mem=2000mw %nproc=10 #p rmp2=semidirect/aug-cc-pvtz freq opt=NoEigenTest geom=(nodistance, nodihedral, noangle) symm=loose [ Last edited by xiaojun2010 on 2011-10-25 at 18:43 ] |
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