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Miracle922

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注册: 2007-11-06
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专业: 催化化学

[求助] MP2和CCSD(T)计算出错

各位，下面是计算MP2的出错信息，请各位看下是什么问题，谢谢！

输入：
%nprocshared=8
%mem=1500MB
# freq ump2/6-311+g(d,p) iop(5/13=1)

输出：
The electronic state of the initial guess is 2-A.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
Restarting incremental Fock formation.
SCF Done:  E(UHF) =  -1303.60056836    A.U. after 39 cycles
         Convg  = 0.5519D-08          -V/T =  2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    0.7530, after    0.7500
ExpMin= 9.99D-03 ExpMax= 2.06D+05 ExpMxC= 7.20D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Range of M.O.s used for correlation: 16 250
NBasis= 250 NAE= 40 NBE= 39 NFC= 15 NFV=    0
NROrb= 235 NOA= 25 NOB= 24 NVA= 210 NVB= 211

**** Warning!!: The largest alpha MO coefficient is  0.19265351D+02

**** Warning!!: The largest beta MO coefficient is  0.20013311D+02

Disk-based method using ON**2 memory for 25 occupieds at a time.
Permanent disk used for amplitudes= 102657555 words.
Estimated scratch disk usage= 814515500 words.
Actual scratch disk usage= 790922540 words.
GetIJB would need an additional 157803203 words of memory to use all 8 processors.
JobTyp=2 Pass  1:  I=  16 to  40 NPSUse=  4 ParTrn=F ParDer=T DoDerP=T.

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