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erylingjet

铁杆木虫 (著名写手)

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专业: 计算化学

[交流] 【求助】MP2计算频率死了？已有3人参与

Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
SCF Done:  E(RHF) =  -1330.56354150    A.U. after  265 cycles
         Convg  = 0.5661D-08          -V/T =  2.1131
         S**2 = 0.0000
ExpMin= 2.40D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Range of M.O.s used for correlation: 16 390
NBasis= 390 NAE= 76 NBE= 76 NFC= 15 NFV=    0
NROrb= 375 NOA= 61 NOB= 61 NVA= 314 NVB= 314

**** Warning!!: The largest alpha MO coefficient is  0.35095716D+02

Disk-based method using ON**2 memory for 61 occupieds at a time.
Permanent disk used for amplitudes= 709542346 words.
Estimated scratch disk usage=  7392271504 words.
Actual scratch disk usage=  6637802640 words.
JobTyp=1 Pass  1:  I=  16 to  76 NPSUse=  4 ParTrn=T ParDer=T DoDerP=T.

         就这样漫长地等待了12个小时，还是没动，用LINUX算的，进程号还在，它是否死了呢？是因为空间不够吗？一共才20个原子，包括2个重金属（用的ECP）。

   期待！非常感谢！

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