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[求助]
G09計算問題
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運行了3天的G09中斷了,提示信息: not enough memory for semdirect, short by -42909592 not enough memory for fully direct, short by 201416360 not enough resources for E2 calculations Error termination via lnk1e in E:\G09w\l906.exe 請問是什么原因,怎么改? 還有,我看到的一篇文獻用的是def2-QZVP基組。我查了下09,只有QZVP,沒有def2-QZVP,不過這個基組好像是TURBOMOLE中的,轉(zhuǎn)入高斯是什么基組呢? |
金蟲 (小有名氣)
| 錯誤信息里不是說了嘛not enough memory ,內(nèi)存不夠啊.去這個網(wǎng)站https://bse.pnl.gov/bse/portal下def2-QZVP,然后用genecp命令的格式輸入 |

銅蟲 (小有名氣)
金蟲 (小有名氣)
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gaussian基組的格式從來都是一樣的,你輸入文件可能沒搞對 你參考下面這個例子: v1.2.2 ! aug-cc-pVTZ-PP EMSL Basis Set Exchange Library 13/10/11 04:48 ! Elements References ! -------- ---------- ! Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys. 119, 11099 (2003). ! Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and ! M. Dolg, J. Chem. Phys. 119, 11113 (2003). ! Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005) ! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007). ! I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006). ! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009). ! ! Elements References ! -------- ---------- ! Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys., 119, 11099 (2003). ! Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., 119, 11113 (2003). ! Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005) ! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007). ! I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006). ! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009). ! **** Hg 0 S 9 1.00 98.3058000 0.0010330 19.6406000 -0.1063820 12.3397000 0.5320730 7.7478200 -0.5223240 4.8629100 -0.5373210 1.5771900 0.8847880 0.7529260 0.5138340 0.2351120 0.0294070 0.1039680 -0.0061590 S 9 1.00 98.3058000 -0.0003560 19.6406000 0.0379090 12.3397000 -0.2000130 7.7478200 0.2240930 4.8629100 0.1793740 1.5771900 -0.4508330 0.7529260 -0.3390550 0.2351120 0.2934140 0.1039680 0.6446280 S 9 1.00 98.3058000 -0.0002170 19.6406000 -0.0440670 12.3397000 0.2876950 7.7478200 -0.1894760 4.8629100 -0.7807040 1.5771900 2.1756040 0.7529260 -0.8865840 0.2351120 -1.8749170 0.1039680 1.2470530 S 9 1.00 98.3058000 -0.0020930 19.6406000 0.1557830 12.3397000 -0.7951410 7.7478200 0.9970540 4.8629100 0.5928610 1.5771900 -4.4071970 0.7529260 5.2898370 0.2351120 -2.8866330 0.1039680 0.3158740 S 1 1.00 0.0434000 1.0000000 S 1 1.00 0.0181000 1.0000000 P 8 1.00 21.4065000 -0.0128370 13.3929000 0.0865310 6.5102100 -0.3080410 1.8222200 0.5327940 0.9265070 0.4822070 0.4550820 0.1546950 0.1927600 0.0132010 0.0786890 0.0005850 P 8 1.00 21.4065000 0.0026690 13.3929000 -0.0218770 6.5102100 0.0865390 1.8222200 -0.1847680 0.9265070 -0.1773950 0.4550820 0.0009770 0.1927600 0.3536030 0.0786890 0.5435820 P 8 1.00 21.4065000 0.0061400 13.3929000 -0.0480560 6.5102100 0.1891060 1.8222200 -0.4381190 0.9265070 -0.4321930 0.4550820 0.4570570 0.1927600 0.6953570 0.0786890 0.1420160 P 8 1.00 21.4065000 0.0130140 13.3929000 -0.0890970 6.5102100 0.3480200 1.8222200 -1.2184470 0.9265070 0.1232280 0.4550820 1.6284380 0.1927600 -0.7824510 0.0786890 -0.5112540 P 1 1.00 0.0317290 1.0000000 P 1 1.00 0.0128000 1.0000000 D 7 1.00 86.9881000 0.0000580 11.9913000 0.0127790 6.9364800 -0.0689630 2.0864100 0.2415630 1.0766400 0.3878580 0.5311530 0.3454410 0.2488080 0.1915090 D 7 1.00 86.9881000 0.0000500 11.9913000 0.0192460 6.9364800 -0.1034870 2.0864100 0.4847690 1.0766400 0.5069510 0.5311530 -0.3625720 0.2488080 -0.5729800 D 7 1.00 86.9881000 -0.0000430 11.9913000 0.0337600 6.9364800 -0.1746100 2.0864100 1.2017020 1.0766400 -0.5030930 0.5311530 -1.1299990 0.2488080 0.7749310 D 1 1.00 0.1081700 1.0000000 D 1 1.00 0.0470000 1.0000000 F 1 1.00 1.5814000 1.0000000 F 1 1.00 0.5423000 1.0000000 F 1 1.00 0.2182000 1.0000000 G 1 1.00 1.3737000 1.0000000 G 1 1.00 0.6361000 1.0000000 **** ! ELEMENTS REFERENCES ! --------- ---------- ! O: B. Metz and H. Stoll, private communication (KAP) ! Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000). ! Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000). ! Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003). ! Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005). ! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007). ! I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006). ! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009). ! HG 0 HG-ECP 5 60 h-ul potential 1 2 1.0000000 0.0000000 s-ul potential 2 2 12.4130710 275.7747970 2 6.8979130 49.2678980 p-ul potential 4 2 11.3103200 80.5069840 2 10.2107730 161.0348240 2 5.9398040 9.0834160 2 5.0197550 18.3677730 d-ul potential 4 2 8.4078950 51.1372560 2 8.2140860 76.7074590 2 4.0126120 6.5618210 2 3.7953980 9.8180700 f-ul potential 2 2 3.2731060 9.4290010 2 3.2083210 12.4948560 g-ul potential 2 2 4.4852960 -6.3384140 2 4.5132000 -8.0998630 End 這是aug-cc-pvtz-pp基組從網(wǎng)站上下載的文件。 下面修改過格式的輸入文件: %chk=/scratch/Hg-TP-bsse-aug.chk # b3lyp/Genecp Counterpoise=5 Hg-TP-1S 2,1,0,1,0,1,0,1,0,1,2,1 H 1.89086900 2.82225600 0.31595600 1 H 2.97116800 1.93640400 -0.38648600 1 O 2.11863000 1.90252100 0.08630100 1 H 3.05579100 -1.80714400 -0.61110900 2 H 2.53176000 -1.44782400 -2.03925200 2 O 2.44253600 -1.22306900 -1.09458900 2 H 2.08794400 -0.06418800 2.63166000 3 H 1.11371500 -1.28517200 2.73444800 3 O 1.47643300 -0.62337000 2.11756200 3 S -1.76396900 -0.12993700 -1.03712700 4 Hg 0.66292000 0.00266100 -0.03983100 5 C -2.59404300 -1.27804300 0.03531700 4 C -3.51785700 -0.62371600 0.78028200 4 C -3.52573400 0.81537600 0.58299600 4 C -2.60802400 1.25476100 -0.31200700 4 H -2.41655900 -2.34059900 -0.07848800 4 H -4.20854800 -1.13692700 1.44250400 4 H -4.22223800 1.48079900 1.08403400 4 H -2.44082700 2.24960700 -0.70649600 4 C H O S 0 aug-cc-pvtz **** Hg 0 S 9 1.00 98.3058000 0.0010330 19.6406000 -0.1063820 12.3397000 0.5320730 7.7478200 -0.5223240 4.8629100 -0.5373210 1.5771900 0.8847880 0.7529260 0.5138340 0.2351120 0.0294070 0.1039680 -0.0061590 S 9 1.00 98.3058000 -0.0003560 19.6406000 0.0379090 12.3397000 -0.2000130 7.7478200 0.2240930 4.8629100 0.1793740 1.5771900 -0.4508330 0.7529260 -0.3390550 0.2351120 0.2934140 0.1039680 0.6446280 S 9 1.00 98.3058000 -0.0002170 19.6406000 -0.0440670 12.3397000 0.2876950 7.7478200 -0.1894760 4.8629100 -0.7807040 1.5771900 2.1756040 0.7529260 -0.8865840 0.2351120 -1.8749170 0.1039680 1.2470530 S 9 1.00 98.3058000 -0.0020930 19.6406000 0.1557830 12.3397000 -0.7951410 7.7478200 0.9970540 4.8629100 0.5928610 1.5771900 -4.4071970 0.7529260 5.2898370 0.2351120 -2.8866330 0.1039680 0.3158740 S 1 1.00 0.0434000 1.0000000 S 1 1.00 0.0181000 1.0000000 P 8 1.00 21.4065000 -0.0128370 13.3929000 0.0865310 6.5102100 -0.3080410 1.8222200 0.5327940 0.9265070 0.4822070 0.4550820 0.1546950 0.1927600 0.0132010 0.0786890 0.0005850 P 8 1.00 21.4065000 0.0026690 13.3929000 -0.0218770 6.5102100 0.0865390 1.8222200 -0.1847680 0.9265070 -0.1773950 0.4550820 0.0009770 0.1927600 0.3536030 0.0786890 0.5435820 P 8 1.00 21.4065000 0.0061400 13.3929000 -0.0480560 6.5102100 0.1891060 1.8222200 -0.4381190 0.9265070 -0.4321930 0.4550820 0.4570570 0.1927600 0.6953570 0.0786890 0.1420160 P 8 1.00 21.4065000 0.0130140 13.3929000 -0.0890970 6.5102100 0.3480200 1.8222200 -1.2184470 0.9265070 0.1232280 0.4550820 1.6284380 0.1927600 -0.7824510 0.0786890 -0.5112540 P 1 1.00 0.0317290 1.0000000 P 1 1.00 0.0128000 1.0000000 D 7 1.00 86.9881000 0.0000580 11.9913000 0.0127790 6.9364800 -0.0689630 2.0864100 0.2415630 1.0766400 0.3878580 0.5311530 0.3454410 0.2488080 0.1915090 D 7 1.00 86.9881000 0.0000500 11.9913000 0.0192460 6.9364800 -0.1034870 2.0864100 0.4847690 1.0766400 0.5069510 0.5311530 -0.3625720 0.2488080 -0.5729800 D 7 1.00 86.9881000 -0.0000430 11.9913000 0.0337600 6.9364800 -0.1746100 2.0864100 1.2017020 1.0766400 -0.5030930 0.5311530 -1.1299990 0.2488080 0.7749310 D 1 1.00 0.1081700 1.0000000 D 1 1.00 0.0470000 1.0000000 F 1 1.00 1.5814000 1.0000000 F 1 1.00 0.5423000 1.0000000 F 1 1.00 0.2182000 1.0000000 G 1 1.00 1.3737000 1.0000000 G 1 1.00 0.6361000 1.0000000 **** HG 0 HG-ECP 5 60 h-ul potential 1 2 1.0000000 0.0000000 s-ul potential 2 2 12.4130710 275.7747970 2 6.8979130 49.2678980 p-ul potential 4 2 11.3103200 80.5069840 2 10.2107730 161.0348240 2 5.9398040 9.0834160 2 5.0197550 18.3677730 d-ul potential 4 2 8.4078950 51.1372560 2 8.2140860 76.7074590 2 4.0126120 6.5618210 2 3.7953980 9.8180700 f-ul potential 2 2 3.2731060 9.4290010 2 3.2083210 12.4948560 g-ul potential 2 2 4.4852960 -6.3384140 2 4.5132000 -8.0998630 |

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我試了,還是不行啊。我把輸入格式寫下來,幫我看看哪出錯了? ! 6-311G** EMSL Basis Set Exchange Library 11/11/24 19:55 ! Elements References ! -------- ---------- ! H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, ! J. Chem. Phys. 72, 650 (1980) ! Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). ! K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, ! J. Chem. Phys. 107, 5016 (1997). ! Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, ! R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). ! I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. ! 103, 1878 (1995) ! ! Elements References ! -------- ---------- ! H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72, ! 650 (1980) ! **** I 0 S 5 1.00 444750.0000000 0.0008900 66127.0000000 0.0069400 14815.0000000 0.0360900 4144.9000000 0.1356800 1361.2000000 0.3387800 S 2 1.00 508.4400000 0.4365900 209.5900000 0.1837500 S 1 1.00 81.9590000 1.0000000 S 1 1.00 36.8050000 1.0000000 S 1 1.00 13.4950000 1.0000000 S 1 1.00 6.8859000 1.0000000 S 1 1.00 2.5520000 1.0000000 S 1 1.00 1.2088000 1.0000000 S 1 1.00 0.2734000 1.0000000 S 1 1.00 0.1009000 1.0000000 P 4 1.00 2953.6000000 0.0122100 712.6100000 0.0858700 236.7100000 0.2949300 92.6310000 0.4784900 P 1 1.00 39.7320000 1.0000000 P 1 1.00 17.2730000 1.0000000 P 1 1.00 7.9570000 1.0000000 P 1 1.00 3.1529000 1.0000000 P 1 1.00 1.3328000 1.0000000 P 1 1.00 0.4947000 1.0000000 P 1 1.00 0.2160000 1.0000000 P 1 1.00 0.0829300 1.0000000 D 3 1.00 261.9500000 0.0314400 76.7340000 0.1902800 27.5510000 0.4724700 D 1 1.00 10.6060000 1.0000000 D 1 1.00 3.4217000 1.0000000 D 1 1.00 1.1370000 1.0000000 D 1 1.00 0.3020000 1.0000000 **** 上面是找到的基組信息 C H O 0 6-311G** **** I 0 S 5 1.00 444750.0000000 0.0008900 66127.0000000 0.0069400 14815.0000000 0.0360900 4144.9000000 0.1356800 1361.2000000 0.3387800 S 2 1.00 508.4400000 0.4365900 209.5900000 0.1837500 S 1 1.00 81.9590000 1.0000000 S 1 1.00 36.8050000 1.0000000 S 1 1.00 13.4950000 1.0000000 S 1 1.00 6.8859000 1.0000000 S 1 1.00 2.5520000 1.0000000 S 1 1.00 1.2088000 1.0000000 S 1 1.00 0.2734000 1.0000000 S 1 1.00 0.1009000 1.0000000 P 4 1.00 2953.6000000 0.0122100 712.6100000 0.0858700 236.7100000 0.2949300 92.6310000 0.4784900 P 1 1.00 39.7320000 1.0000000 P 1 1.00 17.2730000 1.0000000 P 1 1.00 7.9570000 1.0000000 P 1 1.00 3.1529000 1.0000000 P 1 1.00 1.3328000 1.0000000 P 1 1.00 0.4947000 1.0000000 P 1 1.00 0.2160000 1.0000000 P 1 1.00 0.0829300 1.0000000 D 3 1.00 261.9500000 0.0314400 76.7340000 0.1902800 27.5510000 0.4724700 D 1 1.00 10.6060000 1.0000000 D 1 1.00 3.4217000 1.0000000 D 1 1.00 1.1370000 1.0000000 D 1 1.00 0.3020000 1.0000000 **** 這樣不對嗎? |
金蟲 (小有名氣)

金蟲 (小有名氣)

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