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[热点] 推荐一本书 zxl1021 2026-01-17 刚刚
[量化新手 ] [已完结]在别人的指导下做了nbo计算，怎么画成图啊 (7/884) ypf13 2012-09-21 2012-11-03 06:27:10 by sobereva
[Gaussian] [已完结]求助高斯chk文件读取问题 (0/1900) oneil 2012-11-02 2012-11-02 18:30:39 by oneil
[Gaussian] [已完结]关于反应物或产物前面的系数的问题 (0/245) zhoulm338 2012-11-02 2012-11-02 16:36:28 by zhoulm338
[Gaussian] [已完结]优化s1 问题多多 请牛人帮忙看看问题出在哪里？？？！！！ (2/335) liu261591984 2012-10-31 2012-11-02 16:06:07 by zdgclf
[文章故事] [已完结]有没有一个权威一点的关于理论化学文章逐年变化统计图之类的 (0/325) hakuna 2012-11-02 2012-11-02 15:46:34 by hakuna
[Gaussian] [已完结]这个怎么错了？    ( 1 2 ) (14/870) nyzhaoyin 2012-10-30 2012-11-02 10:50:42 by gujing136
[量化图形 ] [已完结][关贴]优势构象的计算，考虑分子内氢键的，该如何考虑计算参数 (0/384) zhanglihua2020 2012-11-02 2012-11-02 09:17:46 by zhanglihua2020
[Gaussian] [已完结]请教各位计算牛人有关HOMO/LUMO能极差的问题，万急！    ( 1 2 3 ) (29/5837) lltyy 2012-05-06 2012-11-02 07:27:06 by 南飞探
[Gaussian] [已完结]高斯计算错误原因~~ (2/432) gwlsw890118 2012-10-30 2012-11-01 21:02:11 by 南飞探
[量化新手 ] [已完结]模拟气液界面 (0/191) xyj880506 2012-10-31 2012-11-01 18:14:53 by xyj880506
[Gaussian] [已完结]请教各位老师，如何利用GAUSS09 计算单体OR二聚物的载流子迁移率？ (0/271) lozai 2012-10-31 2012-11-01 18:13:49 by lozai
[Gaussian] [已完结]gaussview虚原子 (5/1289) lyl0514 2012-10-25 2012-11-01 14:53:10 by lyl0514
[量化图形 ] [已完结]如何从cif晶体文件中，提取分子坐标，转入chem3d？ (1/4060) 龙山狮崖 2012-10-31 2012-11-01 13:49:49 by ylzhao
[Gaussian] [已完结]求带有溶剂化效应计算的文章，不胜感激！ (6/891) zhaoyxcas 2012-09-17 2012-11-01 10:49:25 by damihu2011
[Gaussian] [已完结]Mayer键级分析如何做？ (3/2689) 1160193784 2012-10-31 2012-11-01 10:14:52 by shenhai1315
[Gaussian] [已完结]关于BSSE校正，为什么基组越大，BSSE值越大? (5/1028) gouyi 2012-10-31 2012-11-01 09:01:53 by gujing136
[Gaussian] [已完结]请教：关于前线分子轨道的2个问题 (4/1262) lingzg2007 2012-10-31 2012-11-01 03:36:17 by sobereva
[其他] [已完结]van der Waals 体积该怎么理解？ (3/1115) zhl1987091 2012-10-30 2012-11-01 03:28:07 by sobereva
[其他] [已完结]谁能告诉我下 Mg和CaH在超低温下能否发生反应 (3/372) lihao_1990 2012-10-29 2012-11-01 02:19:47 by virtualzx
[Gaussian] [已完结]TD-DFT优化设置问题 (2/556) hongjianga 2012-10-25 2012-10-31 23:12:07 by gmy1990
[Gaussian] [已完结]温度 (1/325) dreamer314 2012-10-31 2012-10-31 19:07:28 by gujing136
[Gaussian] [已完结]软件 (2/419) 717414324 2012-10-22 2012-10-31 16:43:48 by caby张
[Gaussian] [已完结]有关计算红外的问题 (1/260) fujinglin525 2012-10-12 2012-10-31 15:15:28 by tqquickly
[Gaussian] [已完结]关于IRC运行的问题    ( 1 2 ) (11/1494) ldzh0531 2012-03-16 2012-10-31 15:07:58 by xiemin8761
[Gaussian] [已完结]自定义溶剂计算    ( 1 2 ) (11/2148) c_chi 2012-10-29 2012-10-31 11:07:12 by duweiyuan
[Gaussian] [已完结][关贴]高斯求助 晶体计算，基组优化 (0/567) ice_rain 2012-10-31 2012-10-31 10:50:25 by ice_rain
[Gaussian] [已完结]怎么会maximum number of interations exceed，求高人指点迷津 (3/882) fight1man 2012-10-25 2012-10-31 10:26:51 by ylzhao
[Gaussian] [已完结]请教高手有没有杯芳烃【4】【6】【8】的结构 (2/449) xixiuyanyang 2012-09-05 2012-10-31 09:15:57 by xixiuyanyang
[量化新手 ] [已完结]关于trace of a density matrix (3/717) scpchaos 2012-10-31 2012-10-31 08:46:13 by abdoman
[其他] [已完结]外行求问基元反应动力学理论 (2/641) disenchanted 2012-10-30 2012-10-30 23:21:55 by wangth0921
[其他] [已完结]谁申请过海军实验室的NRLMOL软件？ (4/880) ikea1984 2011-05-22 2012-10-30 21:46:54 by beefly
[Gaussian] [已完结]TDDFT计算光谱 (8/1490) aqyzgsab 2012-10-29 2012-10-30 17:39:21 by gujing136
[Gaussian] [已完结]高斯能模拟CV曲线吗？求相关文献 (0/169) 佳佳8905 2012-10-30 2012-10-30 13:33:21 by 佳佳8905
[Gaussian] [已完结]菜鸟求教：CASSCF电子数和轨道数 (5/1447) aqyzgsab 2012-10-26 2012-10-30 10:02:02 by aqyzgsab
[HyperCh ] [已完结]求助2012年高性能计算化学软件NWChem讲习班学习资料 (0/641) wangcui2011 2012-10-29 2012-10-30 09:38:01 by wangcui2011
[量化新手 ] [已完结]RHF not converged (1/319) luqing6879 2012-10-30 2012-10-30 07:53:40 by luqing6879
[Gaussian] [已完结]求助Morse Potential Function的计算 (2/585) liangshash 2012-10-22 2012-10-29 22:47:47 by liangshash
[ADF/Dal ] [已完结][关贴]怎样将MS中的分子导入putty进行计算，绝对新手急急急 (1/375) 幸运兔 2012-10-25 2012-10-29 20:55:08 by mingtao
[Gaussian] [已完结]请教高斯计算中化学键出现断键和成新键的问题    ( 1 2 ) (10/5362) fullerenec60 2012-10-16 2012-10-29 20:53:25 by 喻儿在线
[Gaussian] [已完结]关于OVGF的问题 (1/375) 312080310 2012-10-26 2012-10-29 20:50:28 by virtualzx
[Gaussian] [已完结]菜鸟求助：单占轨道能量 (7/866) aqyzgsab 2012-10-19 2012-10-29 17:51:09 by gujing136
[Gaussian] [已完结]gaussian无法优化得到苯亲核取代的σ-络合物 (8/1039) baiyihui 2012-10-18 2012-10-29 09:35:06 by 喻儿在线
[Gamess/ ] [已完结]【求助】aug-cc-pvtz基组在Gamess中怎么输入，谢谢！ (1/832) vividelife 2012-10-28 2012-10-28 23:06:51 by virtualzx
[Gaussian] [已完结]Gaussion 加水进行优化计算出错，求高手进来看看啊，感激不尽,焦急阿 (5/718) fight1man 2012-10-25 2012-10-28 19:58:04 by fight1man
[Gaussian] [已完结]势能面扫描 (2/444) 李晓绒 2012-10-23 2012-10-28 14:37:26 by 李晓绒
[Gaussian] [已完结]过渡态的能量居然比前一个中间体的能量，这种情况会发生吗？求这篇文献写文章用。 (3/731) wslnwzj 2012-10-21 2012-10-28 14:37:03 by lxhlxh052c
[Gaussian] [已完结]关于第一超极化率计算中 核的贡献 怎么算 (3/687) lijing00011 2012-10-23 2012-10-28 14:36:26 by lijing00011
[Molpro/ ] [已完结]MOLPRO (1/422) 一树鸟语 2012-10-26 2012-10-28 11:41:40 by virtualzx
[Gaussian] [已完结]CPHF方法可以用来优化结构吗 (5/644) lijing00011 2012-10-28 2012-10-28 11:11:03 by zy54382
[量化图形 ] [已完结]gaussview虚原子变真实原子 (3/869) lyl0514 2012-10-26 2012-10-28 09:46:54 by lyl0514
[Gaussian] [已完结]irc (4/1127) dreamer314 2012-10-25 2012-10-27 21:47:43 by qianniandaxi
[Gaussian] [已完结]调结构 (3/261) lmingshu 2012-10-26 2012-10-27 20:54:47 by gujing136
[其他] [已完结]基团名称 (3/448) ivylxjlove 2012-10-26 2012-10-27 18:35:51 by ZJboy
[量化图形 ] [已完结]gaussview打开文件出错 (4/1242) celine蔡 2012-10-27 2012-10-27 17:57:21 by celine蔡
[Gaussian] [已完结]求助Al(H2O)63+中Al-O键的键能用高斯怎么计算 (1/1180) zzf306 2012-10-26 2012-10-27 17:31:43 by gujing136
[量化新手 ] [已完结]请教一个规律问题    ( 1 2 ) (19/1493) 落花飞雪 2012-10-23 2012-10-27 14:16:35 by qianniandaxi
[Gaussian] [已完结]怎么通过高斯软件比较氢原子的酸性强弱 (2/1167) 熊猫GG 2012-10-25 2012-10-27 01:39:06 by sobereva
[Gaussian] [已完结]分子距离 确定    ( 1 2 ) (12/1136) xiaoyue1610 2012-10-24 2012-10-26 22:40:42 by xiaoyue1610
[Gaussian] [已完结]求助一个计算分子偶极矩的问题 (1/611) feynman1965 2012-10-22 2012-10-26 21:25:28 by gujing136
[量化图形 ] [已完结]如何在MS中doml3模块计算磁矩 (1/985) hellokaili 2012-10-23 2012-10-26 20:24:18 by gkf高
[Gaussian] [已完结]Scan扫描 (5/601) lmingshu 2012-10-22 2012-10-26 17:13:55 by qianniandaxi
[Gaussian] [已完结][关贴]请教从TD-DFT计算中怎么得到最大吸附波长 (1/383) wmxyz21 2012-10-25 2012-10-26 17:05:04 by gujing136
[Gaussian] [已完结]收敛问题 (2/413) 469187892 2012-10-25 2012-10-26 16:49:59 by meteoric30
[Gaussian] [已完结]KS轨道 (0/354) 312080310 2012-10-26 2012-10-26 16:45:12 by 312080310
[Gaussian] [已完结][关贴]link文件的输入格式 (2/639) 泡泡咕咕龙 2012-10-22 2012-10-26 14:08:53 by 泡泡咕咕龙
[量化新手 ] [已完结]关于电子自旋的符号问题 (2/1103) DSkai 2012-10-14 2012-10-26 11:58:42 by virtualzx
[其他] [已完结][关贴]G03中的(Polarized solute)-Solvent 的值在G09中怎么找到    ( 1 2 ) (10/1190) duchunmei 2012-10-23 2012-10-26 10:29:34 by duchunmei
[Gaussian] [已完结]高斯09的溶剂化能到底包含哪几项？ (6/2353) kaegi 2011-06-02 2012-10-26 07:38:54 by tjliumanhua
[Gaussian] [已完结]求助！！！！QST2计算出错 (5/1029) sigma92286 2011-11-28 2012-10-26 06:51:58 by 春雨飞飞
[Gaussian] [已完结]计算出现l401错误,请达人帮助 (2/1154) hou_j_h 2011-10-27 2012-10-26 06:44:58 by 春雨飞飞
[量化新手 ] [已完结]如何得到d轨道对homo能级的贡献 (6/1809) sss0234 2012-10-25 2012-10-25 22:13:49 by qianniandaxi
[Gaussian] [已完结]用qst3找过渡态，找到的却不是自己想要的，怎么办？ (1/297) 银色蒲公英 2012-10-16 2012-10-25 21:55:29 by qianniandaxi
[Gaussian] [已完结]过渡态 (5/556) dreamer314 2012-10-25 2012-10-25 21:35:41 by qianniandaxi
[量化图形 ] [已完结]ms (2/459) liudan_1111 2012-10-25 2012-10-25 20:43:19 by liudan_1111
[Gaussian] [已完结]Gaussview 确定分子方向后，怎样测量分子高度 (0/778) sarahere 2012-10-25 2012-10-25 16:26:20 by sarahere
[Gaussian] [已完结]高斯计算L716错误 (0/1039) yangwenpeng 2012-10-23 2012-10-25 16:14:47 by yangwenpeng
[量化新手 ] [已完结]态密度函数 (2/754) 漱 2012-10-22 2012-10-25 15:45:43 by 漱
[Gaussian] [已完结]基组问题 (6/689) dreamer314 2012-10-22 2012-10-25 12:34:29 by xwy1027
[Gaussian] [已完结]优化 (3/438) lmingshu 2012-10-24 2012-10-25 10:28:04 by lishijunzong
[Gaussian] [已完结][关贴]有关IRC初始结构的选择 (2/271) lxhlxh052c 2012-10-23 2012-10-25 09:36:03 by pwzhou
[其他] [已完结]分析 (2/261) 767550995 2012-10-24 2012-10-25 08:27:02 by 767550995
[量化新手 ] [已完结]请描述一下 Hartree-Fock公式的推导 (3/1032) skysky112211 2012-10-24 2012-10-24 23:52:15 by virtualzx
[Gaussian] [已完结]对于稀有气体Xe用什么基组？ (7/950) polaris2 2012-10-23 2012-10-24 19:32:10 by gujing136
[Gaussian] [已完结]高斯错误L401 (1/3814) MVP41 2012-10-24 2012-10-24 18:50:05 by lishijunzong
[Gaussian] [已完结]Gaussian 2070错误~ 求高手帮解决 (金币≥100)(4/130) 晓玉儿 2011-04-23 2012-10-24 13:23:16 by damihu2011
[其他] [已完结]求文献中尿嘧啶与四个水分子图形的原始坐标信息查找 (2/308) CMLY 2012-10-23 2012-10-24 09:16:04 by CMLY
[Gaussian] [已完结]自旋多重度 (1/845) lmingshu 2012-10-23 2012-10-24 05:45:34 by zhangmt
[Gaussian] [已完结]求助 G3B3的最原始的文献 不甚感激 (4/512) bj-925 2012-10-21 2012-10-23 21:44:52 by bj-925
[Gaussian] [已完结]优化T1态出现的错误 求助！！！！ (2/456) liu261591984 2012-10-22 2012-10-23 17:41:31 by liu261591984
[Gaussian] [已完结]用SMD算溶剂下单点能，自由能应该用哪个 (8/2567) taylorwang 2012-10-17 2012-10-23 15:24:27 by taylorwang
[Gaussian] [已完结]一个很简单的分子优化，HOMO形状差异很大    ( 1 2 ) (18/1277) zhurl123 2012-10-18 2012-10-23 08:50:36 by zhurl123
[量化新手 ] [已完结]请通俗讲解什么是exchange potential (4/761) feynman1965 2012-10-22 2012-10-23 08:19:50 by lihb734
[其他] [已完结]括号内解释 (2/357) lmingshu 2012-08-18 2012-10-22 18:57:11 by lmingshu
[Gamess/ ] [已完结]请问编译好的GAMESS可以移植到别的类似操作系统机器上直接用吗？ (5/1320) jianqin 2012-07-09 2012-10-22 18:25:57 by 寒雨人生
[Gaussian] [已完结]高斯计算分子光谱时出错    ( 1 2 3 ) (21/2186) realmanster 2012-05-19 2012-10-22 12:50:02 by ZJboy
[Gaussian] [已完结]优化后的问题 (3/447) 铁甲威虫 2012-10-21 2012-10-21 17:54:32 by liweiyi123456
[量化新手 ] [已完结]价键法和分子轨道法到底哪个正确啊？ (5/1266) csuflyingfish 2012-10-20 2012-10-21 13:15:03 by guangguangww
[Multiwfn] [已完结]用multiwfn算raman谱算了闪一下就关闭了，也读不了数据，也没有图！ (1/375) kekemi_1127 2012-10-21 2012-10-21 11:41:01 by sobereva
[Gaussian] [已完结]请教溶剂化能得问题 (4/871) duweiyuan 2012-10-18 2012-10-20 15:47:13 by duweiyuan
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