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[求助]
优化激发态出错
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输入 %rwf=a1,40gb,a2,20gb %nosave %chk=test.chk %mem=50GB %nprocshared=12 # B3LYP/6-31g opt freq test 0 1 C -4.99604231 2.42576026 0.89163653 C -3.77272665 1.74536722 0.81574003 C -2.57764743 2.46357921 0.67153584 C -2.61058003 3.86291806 0.60361393 C -3.83217074 4.54456102 0.67929519 C -5.02586735 3.82531030 0.82342825 H -5.90754707 1.87626654 1.00170802 H -3.75123883 0.67685697 0.86793313 C -1.41616268 4.57021786 0.46001867 H -3.85353068 5.61307342 0.62709363 C -0.21757211 3.85901243 0.38791244 C -0.24291757 2.45957342 0.46109799 H -1.41928186 5.63885700 0.40616103 H 0.71205555 4.37724506 0.27778817 O -6.27402587 4.51885028 0.90090481 H -6.63455930 4.62844060 0.01795203 N -1.40844851 1.80552369 0.59939075 C 1.07447181 1.66591105 0.38245161 C 2.24907071 -0.61054051 0.38260734 C 1.05550396 0.31266719 0.45272466 C 0.28598441 -1.79031654 0.56289308 H 2.14635121 -2.65744111 0.12082288 N -0.12731702 -0.53782930 0.59360735 N 1.76360270 -1.94725293 0.71170046 O 3.43043970 -0.29057519 0.09010081 H 2.00477698 2.18292590 0.27232472 C -0.66986492 -2.98408102 0.38156897 H -1.62467554 -2.74326082 0.80018849 H -0.78099509 -3.19682871 -0.66116230 N -0.11784320 -4.16215039 1.06591141 H 0.77450315 -4.38721603 0.67467816 H -0.01398315 -3.96332077 2.04042661 提取基态最优结构，激发态优化 %rwf=a1,40gb,a2,20gb %nosave %chk=test.chk %mem=500MB %nprocshared=12 # B3LYP/6-31g TD=(NStates=30,root=1) OPT （电子态我从6一直增加到30. 结果总是提示出错） test 0 1 C -3.870132 -1.931423 -0.032117 C -2.529672 -1.614431 -0.041301 C -2.107514 -0.256181 -0.009584 C -3.103707 0.780029 0.032094 C -4.475549 0.432299 0.040672 C -4.847013 -0.898697 0.009099 H -4.189039 -2.970404 -0.056376 H -1.759498 -2.375853 -0.072519 C -2.632355 2.123528 0.062830 H -5.242699 1.197683 0.071650 C -1.279985 2.370201 0.051860 C -0.348958 1.279390 0.009548 H -3.347852 2.939486 0.094562 H -0.902321 3.387013 0.074900 O -6.206741 -1.186114 0.019190 H -6.376253 -2.147133 -0.005894 N -0.766634 0.004669 -0.020244 C 1.070848 1.590424 -0.000063 C 3.549635 1.347203 -0.042967 C 2.155830 0.778575 -0.037011 C 3.520378 -0.920235 -0.112792 H 5.356075 0.149846 -0.067710 N 2.237791 -0.639094 -0.074020 N 4.349753 0.200074 -0.097443 O 3.934765 2.529401 -0.006321 H 1.313146 2.651980 0.025474 C 4.106204 -2.295786 -0.207862 H 3.386156 -2.997215 0.238200 H 4.186800 -2.563726 -1.269990 N 5.454320 -2.333168 0.364705 H 6.083995 -3.001680 -0.057694 H 5.492638 -2.353031 1.377015 出错信息 ..... New state 12 was old state 9 New state 13 was old state 10 New state 14 was old state 12 New state 15 was old state 11 New state 16 was old state 14 New state 17 was old state 13 New state 18 was old state 15 New state 19 was old state 24 New state 21 was old state 22 No map to state 22 You need to solve for more vectors in order to follow this state. Error termination via Lnk1e in /data2/G09/g09/l914.exe at Wed Sep 7 11:18:37 2016. Job cpu time: 0 days 1 hours 44 minutes 14.5 seconds. File lengths (MBytes): RWF= 523 Int= 0 D2E= 0 Chk= 54 Scr= 2 （官方给回答，理解不了 As a first measure to increase the reliability of the geometry optimization of excited states, I recommend to reduce the maximum allowed step size during geometry optimizations. Try "Opt=(MaxStep=10)" to set this value to 0.10 Bohr, or a smaller value if you still have problems. The default value is typically 0.30 Bohr. Reducing the maximum allowed step size will result in the geometry optimization taking more steps to reach convergence than with the default value. This will be true obviously for well-behaved geometry optimizations, but for problematic cases it will be the other way around, i.e. it will take fewer steps (and may even be impossible with the default step size) because it will be easier for the optimizer to follow a particular electronic state if the changes from step to step are not very drastic）  所优化图形.png |
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2楼2016-12-13 08:54:44