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1maomao金蟲 (初入文壇)
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[求助]
用Gaussian03或09,MP2(full)/aug-cc-pvdz如何優(yōu)化HI?
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用Gaussian優(yōu)化含I的分子總是出錯,請各位高人幫幫忙,看看怎么能優(yōu)化出來 gjf文件 # mp2(full)/gen opt(maxcycle=400) freq scf(maxcycle=400) Title Card Required 0 1 I -0.94029852 2.25373131 0.00000000 H -2.57029852 2.25373131 0.00000000 H 0 aug-cc-pvdz **** I 0 S 6 1.00 2.449790E+03 4.190000E-04 3.598080E+02 2.240000E-03 1.440580E+01 3.972230E-01 9.076320E+00 -9.322490E-01 2.088100E+00 9.371380E-01 1.034980E+00 3.920860E-01 S 6 1.00 2.449790E+03 1.750000E-04 3.598080E+02 1.057000E-03 1.440580E+01 1.690000E-01 9.076320E+00 -4.217930E-01 2.088100E+00 6.388640E-01 1.034980E+00 3.201150E-01 S 1 1.00 3.162840E-01 1.0000000 S 1 1.00 1.217190E-01 1.0000000 S 1 1.00 4.200000E-02 1.0000000 P 5 1.00 1.953010E+01 5.893400E-02 1.108820E+01 -2.309300E-01 2.715630E+00 6.648010E-01 1.204300E+00 4.506730E-01 3.399450E-01 2.898000E-02 P 5 1.00 1.953010E+01 -1.883600E-02 1.108820E+01 8.000600E-02 2.715630E+00 -3.066520E-01 1.204300E+00 -1.475940E-01 3.399450E-01 6.075060E-01 P 1 1.00 1.108810E-01 1.0000000 P 1 1.00 3.380000E-02 1.0000000 D 5 1.00 4.547650E+01 4.266000E-03 1.319280E+01 -1.362500E-02 4.227410E+00 3.097560E-01 1.942800E+00 5.097720E-01 8.397710E-01 2.974610E-01 D 1 1.00 3.000000E-01 1.0000000 D 1 1.00 1.191000E-01 1.0000000 **** out出錯信息 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RHF) = -1631.30068077 A.U. after 401 cycles Convg = 0.4417D+00 -V/T = 9.3532 S**2 = 0.0000 Convergence failure -- run terminated. Error termination via Lnk1e in e:\G03W\l502.exe at Sun Jul 08 16:59:17 2012. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 |
銅蟲 (初入文壇)
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你這個是自洽場沒有收斂的問題,可以在本論壇搜一搜解決方法。 但剛看過類似的問題在如下的帖子里 http://www.gaoyang168.com/bbs/viewthread.php?tid=4696851&fpage=1 先可以在scf里加xqc等關(guān)鍵字試試,然后是再看看對碘原子的贗勢處理對不對,一般碘這樣的重原子容易出問題 |
專家顧問 (職業(yè)作家)
地溝油冶煉專家
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專家經(jīng)驗: +458 |

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SCF不能收斂,若你輸入正確則可能存在不穩(wěn)定態(tài),用ZMAT坐標或者目前的CART坐標改變一下結(jié)構(gòu)先跳到“阱”內(nèi)試一下,若還不行,若還不行 ,換MP2到其它更多包含關(guān)聯(lián)能方法嘗試一下,還不行就有可能是排斥態(tài)。 但從你的輸入看,似乎有問題,I元素你用的為aug-cc-pVDZ的ECP基組,你只輸入了價電子基組,對核電子的ECP沒有輸入,這樣不會收斂的,即使你做了上述的嘗試,把這段按照格式加在后邊應該就沒問題了,注意空格和**** I 0 I-ECP 4 28 g-ul potential 1 2 1.00000000 0.00000000 s-ul potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-ul potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-ul potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-ul potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 |
金蟲 (初入文壇)
金蟲 (初入文壇)
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帥哥,我剛學量化不久,不太會改格式,改了Gaussian 還是算不過去,麻煩您幫我看看哪里有問題。謝謝 gjf文件 # mp2(full)/gen opt(maxcycle=400) freq scf(maxcycle=400) Title Card Required 0 1 I -0.94029852 2.25373131 0.00000000 H -2.57029852 2.25373131 0.00000000 H 0 aug-cc-pvdz **** I 0 S 6 1.00 2.449790E+03 4.190000E-04 3.598080E+02 2.240000E-03 1.440580E+01 3.972230E-01 9.076320E+00 -9.322490E-01 2.088100E+00 9.371380E-01 1.034980E+00 3.920860E-01 S 6 1.00 2.449790E+03 1.750000E-04 3.598080E+02 1.057000E-03 1.440580E+01 1.690000E-01 9.076320E+00 -4.217930E-01 2.088100E+00 6.388640E-01 1.034980E+00 3.201150E-01 S 1 1.00 3.162840E-01 1.0000000 S 1 1.00 1.217190E-01 1.0000000 S 1 1.00 4.200000E-02 1.0000000 P 5 1.00 1.953010E+01 5.893400E-02 1.108820E+01 -2.309300E-01 2.715630E+00 6.648010E-01 1.204300E+00 4.506730E-01 3.399450E-01 2.898000E-02 P 5 1.00 1.953010E+01 -1.883600E-02 1.108820E+01 8.000600E-02 2.715630E+00 -3.066520E-01 1.204300E+00 -1.475940E-01 3.399450E-01 6.075060E-01 P 1 1.00 1.108810E-01 1.0000000 P 1 1.00 3.380000E-02 1.0000000 D 5 1.00 4.547650E+01 4.266000E-03 1.319280E+01 -1.362500E-02 4.227410E+00 3.097560E-01 1.942800E+00 5.097720E-01 8.397710E-01 2.974610E-01 D 1 1.00 3.000000E-01 1.0000000 D 1 1.00 1.191000E-01 1.0000000 S 1 1.00 1.00000000 0.00000000 S 3 1.00 40.03337600 49.98964900 17.30057600 281.00655600 8.85172000 61.41673900 P 4 1.00 15.72014100 67.41623900 15.20822200 134.80769600 8.29418600 14.56654800 7.75394900 28.96842200 D 4 1.00 13.81775100 35.53875600 13.58780500 53.33975900 6.94763000 9.71646600 6.96009900 14.97750000 F 4 1.00 18.52295000 -20.17661800 18.25103500 -26.08807700 7.55790100 -0.22043400 7.59740400 -0.22164600 **** |
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%mem=1000MB %nproc=2 # mp2(full)/genecp opt(maxcycle=400) freq scf(maxcycle=400) Title Card Required 0 1 I -0.94029852 2.25373131 0.00000000 H -2.57029852 2.25373131 0.00000000 H 0 aug-cc-pVDZ **** I 0 S 9 1.00 5.546500E+03 1.560000E-04 8.382140E+02 9.860000E-04 1.821870E+02 2.792000E-03 3.121230E+01 -4.325100E-02 1.953140E+01 2.341340E-01 8.240990E+00 -7.509430E-01 2.194550E+00 8.829680E-01 1.109110E+00 4.620610E-01 8.106100E-02 1.102000E-03 S 9 1.00 5.546500E+03 -7.300000E-05 8.382140E+02 -5.080000E-04 1.821870E+02 -1.158000E-03 3.121230E+01 1.219300E-02 1.953140E+01 -8.785400E-02 8.240990E+00 3.382000E-01 2.194550E+00 -5.765500E-01 1.109110E+00 -4.092980E-01 8.106100E-02 1.432310E-01 S 1 1.00 3.746410E-01 1.0000000 S 1 1.00 1.770800E-01 1.0000000 S 1 1.00 1.001000E-01 1.0000000 S 1 1.00 4.120000E-02 1.0000000 P 9 1.00 1.889880E+02 5.850000E-04 2.128680E+01 3.692300E-02 1.003960E+01 -2.353240E-01 3.451800E+00 3.414830E-01 1.974560E+00 5.347880E-01 1.024200E+00 2.651410E-01 4.494370E-01 2.578700E-02 1.866480E-01 5.220000E-04 7.348100E-02 6.060000E-04 P 9 1.00 1.889880E+02 -2.560000E-04 2.128680E+01 -1.168200E-02 1.003960E+01 8.319200E-02 3.451800E+00 -1.569700E-01 1.974560E+00 -2.245180E-01 1.024200E+00 -1.144510E-01 4.494370E-01 3.753560E-01 1.866480E-01 5.751360E-01 7.348100E-02 2.459170E-01 P 1 1.00 5.981000E-01 1.0000000 P 1 1.00 9.618000E-02 1.0000000 P 1 1.00 3.590000E-02 1.0000000 D 7 1.00 1.326620E+02 5.720000E-04 3.760540E+01 4.402000E-03 1.038910E+01 -4.092200E-02 6.490170E+00 9.966100E-02 3.454510E+00 3.226630E-01 1.844130E+00 4.003430E-01 9.624780E-01 2.683060E-01 D 1 1.00 4.728530E-01 1.0000000 D 1 1.00 1.932000E-01 1.0000000 D 1 1.00 7.820000E-02 1.0000000 F 1 1.00 4.064000E-01 1.0000000 F 1 1.00 1.848000E-01 1.0000000 **** I 0 I-ECP 4 28 g-ul potential 1 2 1.00000000 0.00000000 s-ul potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-ul potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-ul potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-ul potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 |
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%mem=1000MB %nproc=2 # mp2(full)/genecp opt(maxcycle=400) freq scf(maxcycle=400) Title Card Required 0 1 I -0.94029852 2.25373131 0.00000000 H -2.57029852 2.25373131 0.00000000 H 0 aug-cc-pVDZ **** I 0 S 9 1.00 5.546500E+03 1.560000E-04 8.382140E+02 9.860000E-04 1.821870E+02 2.792000E-03 3.121230E+01 -4.325100E-02 1.953140E+01 2.341340E-01 8.240990E+00 -7.509430E-01 2.194550E+00 8.829680E-01 1.109110E+00 4.620610E-01 8.106100E-02 1.102000E-03 S 9 1.00 5.546500E+03 -7.300000E-05 8.382140E+02 -5.080000E-04 1.821870E+02 -1.158000E-03 3.121230E+01 1.219300E-02 1.953140E+01 -8.785400E-02 8.240990E+00 3.382000E-01 2.194550E+00 -5.765500E-01 1.109110E+00 -4.092980E-01 8.106100E-02 1.432310E-01 S 1 1.00 3.746410E-01 1.0000000 S 1 1.00 1.770800E-01 1.0000000 S 1 1.00 1.001000E-01 1.0000000 S 1 1.00 4.120000E-02 1.0000000 P 9 1.00 1.889880E+02 5.850000E-04 2.128680E+01 3.692300E-02 1.003960E+01 -2.353240E-01 3.451800E+00 3.414830E-01 1.974560E+00 5.347880E-01 1.024200E+00 2.651410E-01 4.494370E-01 2.578700E-02 1.866480E-01 5.220000E-04 7.348100E-02 6.060000E-04 P 9 1.00 1.889880E+02 -2.560000E-04 2.128680E+01 -1.168200E-02 1.003960E+01 8.319200E-02 3.451800E+00 -1.569700E-01 1.974560E+00 -2.245180E-01 1.024200E+00 -1.144510E-01 4.494370E-01 3.753560E-01 1.866480E-01 5.751360E-01 7.348100E-02 2.459170E-01 P 1 1.00 5.981000E-01 1.0000000 P 1 1.00 9.618000E-02 1.0000000 P 1 1.00 3.590000E-02 1.0000000 D 7 1.00 1.326620E+02 5.720000E-04 3.760540E+01 4.402000E-03 1.038910E+01 -4.092200E-02 6.490170E+00 9.966100E-02 3.454510E+00 3.226630E-01 1.844130E+00 4.003430E-01 9.624780E-01 2.683060E-01 D 1 1.00 4.728530E-01 1.0000000 D 1 1.00 1.932000E-01 1.0000000 D 1 1.00 7.820000E-02 1.0000000 F 1 1.00 4.064000E-01 1.0000000 F 1 1.00 1.848000E-01 1.0000000 **** I 0 I-ECP 4 28 g-ul potential 1 2 1.00000000 0.00000000 s-ul potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-ul potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-ul potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-ul potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 |
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最后結(jié)果 Predicted change in Energy=-4.623138D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHJ-PC|Freq|RMP2-Full|GenECP|H1I1|CHJ|10-Jul-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RMP2-Full/GenECP Freq||Title C ard Required||0,1|I,-0.9501980107,2.25373131,0.|H,-2.5603990293,2.2537 3131,0.||Version=IA32W-G09RevA.02|State=1-SG|HF=-295.2438808|MP2=-295. 4938741|RMSD=3.419e-010|RMSF=2.582e-007|ZeroPoint=0.0054477|Thermal=0. 0078083|Dipole=-0.1931939,0.,0.|DipoleDeriv=-0.0256766,0.,0.,0.,-0.063 4913,0.,0.,0.,-0.0634913,0.0256766,0.,0.,0.,0.0634913,0.,0.,0.,0.06349 13|Polar=37.0356885,0.,34.7230088,0.,0.,34.7230088|PG=C*V [C*(H1I1)]|N Imag=0||0.21637266,0.,0.00000015,0.,0.,0.00000015,-0.21637266,0.,0.,0. 21637266,0.,-0.00000015,0.,0.,0.00000015,0.,0.,-0.00000015,0.,0.,0.000 00015||0.00000045,0.,0.,-0.00000045,0.,0.|||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 286 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jul 10 02:53:34 2012. |
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