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chongsleep银虫 (小有名气)
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[求助]
求助大虾：优化镨的多元氢化物出现一个虚频不知道怎么解决？
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输入文件 %mem=30MW # opt rb3lyp/gen nosymm geom=connectivity pseudo=read scfcyc=300 Title Card Required 0 1 H 1.54737927 0.89337984 0.65853931 H -1.54737927 0.89337984 0.65853931 H 0.00000000 -1.78675968 0.65853931 Pr 0.00000000 0.00000000 -0.05191232 1 4 1.0 2 4 1.0 3 4 1.0 4 H 0 aug-cc-pvtz **** pr 0 sdd **** pr 0 sdd 输出文件的一部分 1 2 3 A A A Frequencies -- -1337.2289 353.1483 545.5498 Red. masses -- 1.0092 1.0266 1.0148 Frc consts -- 1.0632 0.0754 0.1780 IR Inten -- 61.7133 431.8142 82.8291 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.48 0.08 -0.17 -0.12 0.54 -0.40 0.55 0.12 2 1 -0.13 0.48 -0.08 0.17 -0.12 0.54 0.40 0.55 0.12 3 1 0.70 0.00 0.00 0.00 0.21 0.54 0.00 -0.11 -0.20 4 59 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 1169.7836 1319.3966 1408.1568 Red. masses -- 1.0240 1.0183 1.0105 Frc consts -- 0.8256 1.0444 1.1806 IR Inten -- 1005.0633 1061.2968 130.6870 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 0.14 0.29 0.28 0.20 0.11 -0.49 -0.29 -0.21 2 1 0.58 -0.14 -0.29 -0.28 0.20 0.11 0.49 -0.29 -0.21 3 1 0.34 0.00 0.00 0.00 0.82 -0.29 0.00 0.47 -0.18 4 59 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 59 and mass 140.90740 Molecular mass: 143.93088 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.58246 25.11222 40.88422 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00042 Z -0.00042 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52340 3.44907 2.11851 Rotational constants (GHZ): 73.41582 71.86706 44.14273 1 imaginary frequencies ignored. Zero-point vibrational energy 28686.7 (Joules/Mol) 6.85628 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 508.10 784.92 1683.06 1898.31 2026.02 (Kelvin) Zero-point correction= 0.010926 (Hartree/Particle) Thermal correction to Energy= 0.014346 Thermal correction to Enthalpy= 0.015290 Thermal correction to Gibbs Free Energy= -0.013443 Sum of electronic and zero-point Energies= -518.687989 Sum of electronic and thermal Energies= -518.684570 Sum of electronic and thermal Enthalpies= -518.683626 Sum of electronic and thermal Free Energies= -518.712358 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.002 9.147 60.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.804 Rotational 0.889 2.981 17.874 Vibrational 7.224 3.185 1.795 Vibration 1 0.729 1.569 1.152 Vibration 2 0.901 1.149 0.553 Q Log10(Q) Ln(Q) Total Bot 0.152497D+07 6.183262 14.237486 Total V=0 0.161786D+12 11.208941 25.809541 Vib (Bot) 0.124938D-04 -4.903304 -11.290275 Vib (Bot) 1 0.521372D+00 -0.282853 -0.651292 Vib (Bot) 2 0.288887D+00 -0.539272 -1.241720 Vib (V=0) 0.132549D+01 0.122375 0.281780 Vib (V=0) 1 0.122238D+01 0.087205 0.200797 Vib (V=0) 2 0.107746D+01 0.032400 0.074603 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.678713D+08 7.831686 18.033124 Rotational 0.179837D+04 3.254879 7.494637 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000030634 -0.000026493 0.000015439 2 1 -0.000030634 -0.000026493 0.000015439 3 1 0.000000000 0.000006943 -0.000030959 4 59 0.000000000 0.000046043 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046043 RMS 0.000023952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083082 RMS 0.000046184 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.04932 R2 0.02368 0.04926 R3 0.00289 0.00289 0.06829 A1 -0.00185 -0.00186 0.00287 0.02822 A2 -0.05858 0.05832 -0.00450 -0.02094 -0.10114 A3 0.05824 -0.05865 -0.00448 -0.02096 0.14665 D1 -0.00260 -0.00260 -0.00257 0.00693 0.00486 A3 D1 A3 -0.10110 D1 0.00486 0.01557 Eigenvalues --- -0.29094 0.02105 0.06009 0.06878 0.07251 Eigenvalues --- 0.076941000.00000 Eigenvalue 1 is -2.91D-01 should be greater than 0.000000 Eigenvector: A2 A3 R2 R1 A1 1 0.66337 -0.66328 -0.24512 0.24480 -0.00005 R3 D1 1 0.00004 0.00000 Angle between quadratic step and forces= 25.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00154904 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86221 0.00001 0.00000 0.00027 0.00027 3.86247 R2 3.86221 0.00001 0.00000 0.00027 0.00027 3.86247 R3 3.89850 -0.00001 0.00000 -0.00024 -0.00024 3.89826 A1 1.92002 0.00008 0.00000 0.00169 0.00169 1.92171 A2 1.93457 -0.00006 0.00000 -0.00068 -0.00068 1.93389 A3 1.93457 -0.00006 0.00000 -0.00068 -0.00068 1.93389 D1 2.13733 0.00002 0.00000 0.00121 0.00121 2.13854 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002092 0.001800 NO RMS Displacement 0.001549 0.001200 NO Predicted change in Energy=-1.293237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 出现了一个虚频，我尝试了通过Gview沿虚频振动方向调整了分子结构（0.01、0.04、0.07、0.1都试过,调整为0.07时虚频好像更负了一点点)，结果优化失败。我又按照一个常用的方法，把虚频对应的振动坐标权重之后叠加到原始坐标上，结果还是失败了。。。求助各位大虾指导一下我个菜鸟，感激不尽。。。 |
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chongsleep
银虫 (小有名气)
- 应助: 6 (幼儿园)
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- 在线: 101.7小时
- 虫号: 2030540
- 注册: 2012-09-26
- 性别: MM
- 专业: 原子和分子物理
2楼2013-03-18 16:14:30
chongsleep
银虫 (小有名气)
- 应助: 6 (幼儿园)
- 金币: 224.9
- 散金: 114
- 红花: 4
- 帖子: 138
- 在线: 101.7小时
- 虫号: 2030540
- 注册: 2012-09-26
- 性别: MM
- 专业: 原子和分子物理
3楼2013-03-18 20:51:45