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计算配紫外光谱出现Excessive mixing of frozen core and valence orbitals怎么办 已有1人参与
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我想算个Eu配合物的紫外光谱，结果输出文件末尾出现 Excessive mixing of frozen core and valence orbitals 即在SCF结束后不再给算了，而这个配体对应的Am的配合物就能够正常计算结束。大家看看这该怎么办 以下是输入文件，我是接着我们以前一个师兄算该化合物溶剂化自由能时生成的chk文件续算的（溶剂为乙腈） %chk=Eu-2p1.chk %mem=5000MW %nproclinda=1 %nprocshared=12 #p scrf=(cpcm,externaliteration,dovacuum,read,solvent=acetonitrile) b3lyp/genecp geom=check guess=read scf=(maxcyc=128,xqc) td(nstates=10) title 3 1 cav dis rep C N H 0 6-311G(d,p) **** Eu 0 S 5 1.00 70059.4200000 0.000097 10776.2350000 0.000707 2482.4901000 0.003362 702.1526000 0.010206 216.7926000 0.016597 S 1 1.00 41.4950000 1. S 1 1.00 29.4969000 1. S 1 1.00 15.0309000 1. S 1 1.00 3.7772000 1. S 1 1.00 1.9219000 1. S 1 1.00 0.7131000 1. S 1 1.00 0.3097000 1. S 1 1.00 0.0549000 1. S 1 1.00 0.0227000 1. P 6 1.00 4058.0207000 0.000048 1023.3259000 0.000357 339.3852000 0.001687 122.3485000 0.005693 29.0558000 0.072398 20.6269000 -0.046807 P 1 1.00 14.6179000 1. P 1 1.00 5.4444000 1. P 1 1.00 2.7414000 1. P 1 1.00 1.2283000 1. P 1 1.00 0.5769000 1. P 1 1.00 0.2489000 1. P 1 1.00 0.0800000 1. D 6 1.00 389.0841000 0.000534 117.7602000 0.004258 44.9869000 0.017160 22.8599000 0.012427 7.8331000 0.270416 4.1134000 0.445272 D 1 1.00 2.0999000 1. D 1 1.00 1.0043000 1. D 1 1.00 0.3422000 1. D 1 1.00 0.1051000 1. F 5 1.00 128.2341000 0.003424 46.2685000 0.034313 20.7366000 0.123194 9.4479000 0.251824 4.3149000 0.351292 F 1 1.00 1.9121000 1. F 1 1.00 0.7897000 1. F 1 1.00 0.2859000 1. G 4 1.00 20.7366000 0.026516 9.4479000 0.099066 4.3149000 0.213378 1.9121000 0.453713 G 1 1.00 0.7897000 1. G 1 1.00 0.2859000 1. **** Eu 0 Eu-ECP 5 28 H-K 1 2 1.000000 0.000000 S-H 1 2 23.471384 607.659331 P-H 1 2 16.772479 264.385476 D-H 1 2 13.981343 115.381375 F-H 1 2 23.962888 -49.400794 G-H 1 2 21.232458 -26.748273 以下是输出文件的末尾 SCF Done: E(RB3LYP) = -2432.48866442 A.U. after 29 cycles Convg = 0.2043D-08 -V/T = 2.1805 KE= 2.060479147114D+03 PE=-1.736201688449D+04 EE= 6.977277087745D+03 Leave Link 502 at Wed Aug 6 11:58:21 2014, MaxMem= 5242880000 cpu: 37973.6 (Enter /public/software/gaussian/g09c01/g09/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Wed Aug 6 11:58:23 2014, MaxMem= 5242880000 cpu: 0.0 (Enter /public/software/gaussian/g09c01/g09/l801.exe) ExpMin= 2.27D-02 ExpMax= 7.01D+04 ExpMxC= 1.08D+04 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 Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. Defaulting to unpruned grid for atomic number 63. DSYEVD returned Info= 3392 IAlg= 4 N= 114 NDim= 114 NE2= 45962171 trying DSYEV. Largest valence mixing into a core orbital is 4.05D-01 Largest core mixing into a valence orbital is 2.69D-01 Excessive mixing of frozen core and valence orbitals. Error termination via Lnk1e in /public/software/gaussian/g09c01/g09/l801.exe at Wed Aug 6 11:58:24 2014. Job cpu time: 6 days 19 hours 59 minutes 59.0 seconds. File lengths (MBytes): RWF= 2705 Int= 0 D2E= 0 Chk= 452 Scr= 1 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff rdx 00000000000046e8, rsp 00007fff2851d408, rbp 00007fff2851d9f0 rsi 000000000000000b, rdi 00000000000046e8, r8 00002b4c82c596e0 r9 0000000000000000, r10 0000000000000000, r11 0000000000000202 r12 0000000000000000, r13 0000000000000000, r14 00007fff2851da38 r15 00000000000003e6 --- traceback not available 另外，我给传了能够正常计算紫外光谱的统一配体相对应的Am的配合物的紫外光谱的输入和输出文件，请大家分析一下 Em的输出文件是Eu-2p1_error.log Am的输入和输出文件分别是Am-2p1.gjf Am-2p1_finished.log |
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2014-08-08 14:52:03, 216.12 K
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