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erylingjet铁杆木虫 (著名写手)
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[交流]
【求助】MP2计算频率死了？ 已有3人参与
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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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3楼2010-09-07 22:45:01
erylingjet
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2楼2010-09-07 22:04:43
xianweiwang
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4楼2010-09-08 10:23:29
