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yjcmwgk禁虫 (文坛精英)
密度泛函·小卒
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[交流]
【讨论】这个体系用什么方法好呢？
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最近想算算酞菁环和C60的相互作用。 体系：酞菁和C60 要研究的是：opt+freq，NBO，TDDFT，更重要的是：研究两个部分之间。相对位置不同的时候，整个体系的不同能量，以及两个部分相对位置变化时的能量曲线。 基组已定，现在我犹豫的是：用什么方法。 我最大能给它提供16个cpu核心和32个G的内存以及500G的硬盘空间 我用什么方法好呢？ 当然大家也可以对我的基组提出批评。 [ Last edited by yjcmwgk on 2009-6-24 at 11:03 ] |
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yjcmwgk
禁虫 (文坛精英)
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多谢yytsnake夸奖。这是我搭建的模型。为了它的C2V对称性，我废了很大力气哟 gjf文件开始 ----------------- # A 0 1 C 1.72910000 2.47540000 2.48380000 C 0.27630000 2.49390000 2.49600000 C -0.17400000 3.19740000 1.30690000 C 1.00070000 3.61360000 0.55960000 C 2.17680000 3.16750000 1.28710000 C 3.29370000 2.70490000 0.59060000 C 2.41620000 1.34870000 2.93660000 C -0.43120000 1.38510000 2.96070000 C -1.31390000 2.76400000 0.62940000 C 0.98850000 3.57960000 -0.83530000 C -1.61830000 0.93360000 2.25520000 C -2.05060000 1.60910000 1.11320000 C -1.32660000 2.72870000 -0.82320000 C -0.19890000 3.12810000 -1.54080000 C 2.15190000 3.09820000 -1.56070000 C 3.28100000 2.66960000 -0.86210000 C 4.00940000 1.53160000 1.06210000 C 3.57970000 0.86730000 2.21150000 C 1.67920000 0.19390000 3.42050000 C 0.28430000 0.21160000 3.43190000 C 2.38670000 -1.00130000 2.99400000 C 3.56150000 -0.58520000 2.24710000 C -0.46060000 -0.96510000 3.01820000 C -1.63650000 -0.51910000 2.29070000 C -2.51930000 0.85980000 -0.04050000 C -2.07110000 1.55190000 -1.23730000 C 0.23090000 2.36740000 -2.70200000 C 1.68360000 2.34890000 -2.71430000 C 3.98880000 1.47440000 -1.28850000 C 4.43890000 0.77100000 -0.09920000 C 1.67130000 -2.13120000 2.59640000 C 0.21860000 -2.11270000 2.60860000 C -2.08630000 -1.23850000 1.18280000 C -2.53680000 -0.53500000 -0.00640000 C -1.65860000 0.82150000 -2.35250000 C -0.48420000 1.23750000 -3.09980000 C 3.53940000 0.75520000 -2.39650000 C 2.36320000 1.20120000 -3.12370000 C 3.97370000 -1.31540000 1.13180000 C 4.42150000 -0.62350000 -0.06510000 C -0.24990000 -2.86200000 1.45500000 C -1.37900000 -2.43380000 0.75650000 C 3.22860000 -2.49210000 0.71760000 C 2.10090000 -2.89190000 1.43520000 C 3.95310000 -1.37260000 -1.21890000 C 3.52120000 -0.69730000 -2.36100000 C 1.61830000 0.02450000 -3.53790000 C 0.22340000 0.04230000 -3.52570000 C -2.10680000 -1.29570000 -1.16770000 C -1.67680000 -0.63120000 -2.31690000 C 0.91350000 -3.34350000 0.72970000 C 3.21590000 -2.52740000 -0.73510000 C 2.33370000 -1.14880000 -3.06620000 C -0.51360000 -1.11260000 -3.04230000 C -1.39170000 -2.46920000 -0.69620000 C 1.62590000 -2.25770000 -2.60170000 C 0.17310000 -2.23920000 -2.58940000 C -0.27480000 -2.93130000 -1.39270000 C 0.90130000 -3.37740000 -0.66520000 C 2.07600000 -2.96120000 -1.41250000 Zn -3.69750000 0.17730000 -0.01360000 C -3.76930000 -0.68620000 -6.56580000 C -3.75160000 0.72120000 -6.60020000 C -3.76640000 -1.37820000 -5.35550000 H -3.78550000 -1.23960000 -7.50080000 C -3.73070000 1.47120000 -5.42520000 C -3.74550000 -0.62930000 -4.17850000 H -3.75450000 1.22850000 -7.56110000 H -3.78020000 -2.46310000 -5.32030000 C -3.72790000 0.78040000 -4.21290000 C -3.73720000 -1.01040000 -2.76850000 H -3.71730000 2.55650000 -5.44310000 C -3.70920000 1.22960000 -2.82320000 N -3.71570000 0.12890000 -2.00300000 N -3.74690000 -2.27120000 -2.34530000 N -3.68700000 2.50940000 -2.46210000 C -3.74160000 -2.63290000 -1.06540000 C -3.75200000 -4.02280000 -0.61630000 N -3.72350000 -1.81320000 0.03510000 C -3.67190000 2.93300000 -1.20150000 C -3.77070000 -5.23490000 -1.30700000 C -3.73970000 -3.98850000 0.79350000 C -3.72200000 -2.57840000 1.17430000 C -3.64720000 4.34300000 -0.82080000 N -3.67370000 2.16780000 -0.06230000 C -3.77620000 -6.41000000 -0.55670000 C -3.74570000 -5.16550000 1.54260000 N -3.70510000 -2.15490000 2.43490000 C -3.63590000 5.51990000 -1.56990000 C -3.63480000 4.37730000 0.58900000 C -3.65230000 2.98750000 1.03820000 H -3.78040000 -5.25280000 -2.39230000 C -3.68860000 -0.87490000 2.79610000 C -3.76390000 -6.37570000 0.85060000 C -3.61160000 6.73010000 -0.87800000 C -3.61100000 5.58930000 1.27970000 N -3.64520000 2.62570000 2.31800000 H -3.79050000 -7.37070000 -1.06410000 H -3.73650000 -5.13060000 2.62750000 H -3.64590000 5.48500000 -2.65480000 C -3.67240000 -0.42570000 4.18580000 C -3.66050000 1.36500000 2.74130000 N -3.68090000 0.22570000 1.97580000 C -3.59930000 6.76430000 0.52940000 H -3.76890000 -7.31070000 1.40430000 H -3.60210000 7.66490000 -1.43170000 H -3.60200000 5.60720000 2.36500000 C -3.67240000 -1.11650000 5.39810000 C -3.65470000 0.98390000 4.15130000 H -3.58050000 7.72500000 1.03670000 C -3.65430000 -0.36640000 6.57310000 C -3.63670000 1.73290000 5.32840000 H -3.68620000 -2.20180000 5.41590000 C -3.63670000 1.04090000 6.53870000 H -3.65400000 -0.87370000 7.53410000 H -3.62340000 2.81780000 5.29320000 H -3.62300000 1.59440000 7.47370000 ---------- gif文件结束 |
14楼2009-07-06 20:31:04
szmeng
至尊木虫 (文坛精英)
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2楼2009-06-24 11:54:40
yjcmwgk
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3楼2009-06-24 16:27:00
★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
yuhuobuku(金币+3,VIP+0):谢谢交流 6-24 21:45
小木虫(金币+0.5):给个红包，谢谢回帖交流
yuhuobuku(金币+3,VIP+0):谢谢交流 6-24 21:45
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1. smaller basis set <= 6-31G for as many atoms as possible 2. select a functional: IF the system is highly conjugated (either C60 ball or the plan is conjugated), DO NOT choose b3lyp. try bhandhlyp or a mthod with higher HF exchange percentage. If you choose b3lyp for system with large part of conjugation/aromaticity, the price you pay is a very big basis set. 3. the most efficient way may be semi-empirical method such as PM6/ZINDO if the method contain all the transition metal you need. http://muchong.com/bbs/viewthread.php?tid=1324165&fpage=1 [ Last edited by c111999 on 2009-6-25 at 02:45 ] |
4楼2009-06-24 20:58:52