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xiaojun2010

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[½»Á÷] l811exeÎÊÌ⣬´ïÈË¿´¼ûÀ´

ÓÃhairenÌû×Ó£¨http://muchong.com/bbs/viewthread.php?tid=3062003 £©ÖеÄËãÀý¼ÆËãMP2£¬Ëãµ½l811Í£µô£¬ÌáʾÈçÏ£¬ÕâÊÇʲôԭÒòÄØ£¿¶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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boylc789

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xiaojun2010

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3Â¥: Originally posted by boylc789 at 2011-10-26 23:29:01:
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