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erylingjet鐵桿木蟲 (著名寫手)
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[交流]
【求助】MP2計(jì)算頻率死了? 已有3人參與
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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. 就這樣漫長(zhǎng)地等待了12個(gè)小時(shí),還是沒(méi)動(dòng),用LINUX算的,進(jìn)程號(hào)還在,它是否死了呢?是因?yàn)榭臻g不夠嗎?一共才20個(gè)原子,包括2個(gè)重金屬(用的ECP)。 期待!非常感謝! |
金蟲 (正式寫手)
鐵桿木蟲 (著名寫手)
鐵蟲 (小有名氣)
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