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【求助】初学G03W，特请教
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这里怎么区分HOMO和LUMO Condensed to atoms (all electrons)又是什么意思？ ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B1U) (B3U) (B2U) (AG) (B3G) (B1G) (B2G) (B3U) (AU) Virtual (B1G) (B2G) (B3U) (AG) (AU) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B2G) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B3U) (B2U) (B1U) (B1G) (AG) (B2G) (B3G) (B2U) (B2U) (B3U) (AG) (B1U) (B3G) (AG) (AU) (B1U) (B2G) (B1G) (B3U) (AU) (B1U) (AG) (B2G) (B3G) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B3G) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B3U) (B1G) (B1U) (AG) (AU) (B1G) (AG) (B3U) (B2U) (B1G) (B2G) (B3U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2G) (B3G) (B2U) (AG) (B1U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B2U) (B3G) (AG) (B1G) (B2G) (AU) (B1U) (B2G) (B3U) (B3G) (B1G) (AU) (B2U) (B2U) (AG) (AU) (B1U) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18907 -10.18856 -10.18745 -10.18745 -10.18696 Alpha occ. eigenvalues -- -10.18695 -10.18602 -10.18600 -10.18598 -10.18595 Alpha occ. eigenvalues -- -0.87398 -0.81415 -0.77267 -0.74060 -0.70934 Alpha occ. eigenvalues -- -0.62663 -0.60619 -0.60037 -0.51355 -0.50985 Alpha occ. eigenvalues -- -0.48885 -0.45245 -0.44107 -0.41640 -0.40821 Alpha occ. eigenvalues -- -0.39571 -0.38905 -0.37120 -0.33645 -0.33048 Alpha occ. eigenvalues -- -0.32014 -0.28133 -0.24308 -0.20606 Alpha virt. eigenvalues -- -0.03897 -0.00037 0.03349 0.10156 0.10166 Alpha virt. POST http://muchong.com/bbs/post.php?action=edi 0.17306 0.17778 Alpha virt. eigenvalues -- 0.18716 0.20855 0.21259 0.25684 0.27988 Alpha virt. eigenvalues -- 0.31719 0.32074 0.32117 0.32497 0.36816 Alpha virt. eigenvalues -- 0.48869 0.51237 0.51328 0.51426 0.52019 Alpha virt. eigenvalues -- 0.53062 0.55084 0.56178 0.57106 0.59594 Alpha virt. eigenvalues -- 0.59901 0.60886 0.60924 0.61327 0.61911 Alpha virt. eigenvalues -- 0.62229 0.62729 0.63063 0.63862 0.67508 Alpha virt. eigenvalues -- 0.69126 0.69215 0.75969 0.83192 0.83391 Alpha virt. eigenvalues -- 0.83828 0.84762 0.85365 0.86475 0.87203 Alpha virt. eigenvalues -- 0.91029 0.91307 0.92389 0.94435 0.95189 Alpha virt. eigenvalues -- 0.98526 1.00491 1.05021 1.05757 1.07008 Alpha virt. eigenvalues -- 1.10064 1.15679 1.19975 1.21021 1.23877 Alpha virt. eigenvalues -- 1.26090 1.28158 1.30750 1.39880 1.40829 Alpha virt. eigenvalues -- 1.45048 1.45942 1.47278 1.48722 1.49162 Alpha virt. eigenvalues -- 1.49619 1.50001 1.50820 1.54506 1.72051 Alpha virt. eigenvalues -- 1.79601 1.80371 1.87223 1.90724 1.91513 Alpha virt. eigenvalues -- 1.91616 1.93017 1.97280 1.97517 1.97632 Alpha virt. eigenvalues -- 2.00432 2.03699 2.06659 2.13272 2.14053 Alpha virt. eigenvalues -- 2.15879 2.18814 2.20716 2.20853 2.26748 Alpha virt. eigenvalues -- 2.30087 2.31928 2.32907 2.33010 2.38645 Alpha virt. eigenvalues -- 2.43786 2.58577 2.61737 2.62108 2.63505 Alpha virt. eigenvalues -- 2.65846 2.69215 2.70882 2.76926 2.78443 Alpha virt. eigenvalues -- 2.83552 2.86561 2.90646 2.94574 3.08233 Alpha virt. eigenvalues -- 3.40192 3.49908 4.09320 4.09324 4.12349 Alpha virt. eigenvalues -- 4.13217 4.14122 4.26561 4.35242 4.40866 Alpha virt. eigenvalues -- 4.51499 4.82473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906803 0.502639 -0.000954 -0.040052 -0.017936 0.503207 2 C 0.502639 5.139765 0.445740 -0.029931 -0.075842 -0.017936 3 C -0.000954 0.445740 4.668309 0.490272 -0.029931 -0.040052 4 C -0.040052 -0.029931 0.490272 4.668309 0.445740 -0.000954 5 C -0.017936 -0.075842 -0.029931 0.445740 5.139765 0.502639 6 C 0.503207 -0.017936 -0.040052 -0.000954 0.502639 4.906803 7 H 0.000273 -0.010032 -0.042030 0.005129 -0.000196 0.000010 8 H 0.358421 -0.037556 0.002848 0.001089 0.004393 -0.043337 9 H -0.046926 0.356977 -0.042030 0.005129 0.000538 0.004588 10 C 0.009028 -0.102889 0.445740 -0.029931 0.017341 -0.000684 11 C -0.000684 0.017341 -0.029931 0.445740 -0.102889 0.009028 12 H 0.004588 0.000538 0.005129 -0.042030 0.356977 -0.046926 13 H -0.043337 0.004393 0.001089 0.002848 -0.037556 0.358421 14 C 0.000067 -0.000684 -0.040052 -0.000954 0.009028 -0.000398 15 C -0.000398 0.009028 -0.000954 -0.040052 -0.000684 0.000067 16 H 0.000010 -0.000196 0.005129 -0.042030 -0.010032 0.000273 17 H -0.000001 0.000011 0.001089 0.002848 -0.000223 0.000004 18 H 0.000004 -0.000223 0.002848 0.001089 0.000011 -0.000001 |
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为什么用OPT和FREQ有一下结果，它们分别有指代什么意思呢？ Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005420 2 C -0.061821 3 C 0.134482 4 C 0.134482 5 C -0.061821 6 C -0.005420 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.061821 11 C -0.061821 12 H 0.000000 13 H 0.000000 14 C -0.005420 15 C -0.005420 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.017901 2 C -0.007972 3 C -0.004644 4 C -0.004644 5 C -0.007972 6 C -0.017901 7 H 0.015177 8 H 0.013018 9 H 0.015177 10 C -0.007972 11 C -0.007972 12 H 0.015177 13 H 0.013018 14 C -0.017901 15 C -0.017901 16 H 0.015177 17 H 0.013018 18 H 0.013018 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004883 2 C 0.007204 3 C -0.004644 4 C -0.004644 5 C 0.007204 6 C -0.004883 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.007204 11 C 0.007204 12 H 0.000000 13 H 0.000000 14 C -0.004883 15 C -0.004883 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 |
2楼2009-07-23 14:44:37
yjcmwgk
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小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+3,VIP+0):谢谢 7-27 10:13
小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+3,VIP+0):谢谢 7-27 10:13
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郭勇的《高斯使用指南》，很简单的一本书，完全就是为那些一点高斯基础都没有的人准备的。 转引自Gaussian版一个加了精的帖子： http://muchong.com/bbs/viewthread.php?tid=1405684 |
3楼2009-07-23 15:40:02
4楼2009-07-23 15:43:14
5楼2009-07-30 10:55:03