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liuzhengjun0427至尊木虫 (著名写手)
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[求助]
Excessive mixing of frozen core and valence orbitals.
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本人用B3LYP/6-311++G**正常优化完一个分子，然后用MP2/6-311++G**算单点时出现如下错误： Largest valence mixing into a core orbital is 4.91D-01 Largest core mixing into a valence orbital is 4.87D-01 Excessive mixing of frozen core and valence orbitals. Error termination via Lnk1e in /home/chem/gaussian/g03/l801.exe at Mon Sep 5 13:18:29 2011. 求高手解答！！！ |
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2楼2011-09-06 12:48:00
liuzhengjun0427
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我的输出文件中没搜到您说的“NFC”，以下是输出文件的最后一部分： Cycle 17 Pass 1 IDiag 1: RMSU= 5.22D-09 CP: 7.79D-01 6.96D-01 8.55D-01 1.11D+00 1.19D+00 CP: 1.63D+00 1.41D+00 1.45D+00 1.42D+00 1.64D+00 CP: 1.81D+00 1.48D+00 1.64D+00 1.36D+00 1.34D+00 CP: 1.51D+00 E= -1354.40044392809 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1354.40044392809 IErMin=17 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 4.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-06 0.110D-05 0.375D-05 0.101D-04-0.968D-05-0.988D-04 Coeff-Com: -0.817D-04 0.624D-03 0.101D-02-0.291D-02-0.463D-02 0.127D-01 Coeff-Com: 0.339D-01-0.599D-01-0.231D+00 0.224D+00 0.103D+01 Coeff: -0.100D-06 0.110D-05 0.375D-05 0.101D-04-0.968D-05-0.988D-04 Coeff: -0.817D-04 0.624D-03 0.101D-02-0.291D-02-0.463D-02 0.127D-01 Coeff: 0.339D-01-0.599D-01-0.231D+00 0.224D+00 0.103D+01 Gap= 0.323 Goal= None Shift= 0.000 RMSDP=5.57D-09 MaxDP=3.79D-07 DE=-4.37D-11 OVMax= 4.41D-07 SCF Done: E(RHF) = -1354.40044393 A.U. after 17 cycles Convg = 0.5567D-08 -V/T = 2.0009 S**2 = 0.0000 KE= 1.353223733552D+03 PE=-6.299120414074D+03 EE= 2.032819316259D+03 Leave Link 502 at Mon Sep 5 13:18:23 2011, MaxMem= 262144000 cpu: 6879.0 (Enter /home/chem/gaussian/g03/l801.exe) ExpMin= 7.60D-03 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 Largest valence mixing into a core orbital is 4.91D-01 Largest core mixing into a valence orbital is 4.87D-01 Excessive mixing of frozen core and valence orbitals. Error termination via Lnk1e in /home/chem/gaussian/g03/l801.exe at Mon Sep 5 13:18:29 2011. Job cpu time: 0 days 1 hours 56 minutes 47.6 seconds. File lengths (MBytes): RWF= 152 Int= 0 D2E= 0 Chk= 7 Scr= 1 |
3楼2011-09-06 17:04:34
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4楼2011-09-06 17:07:09
5楼2011-09-06 18:45:28
