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[Gaussian] [已完结]优化    ( 1 2 ) (10/892) rock0927 2011-07-15 2011-07-21 20:47:38 by ice625
[Gaussian] [已完结]优化过程中构型变化 (0/219) wangxp-200806 2011-07-21 2011-07-21 20:42:33 by wangxp-200806
[Gaussian] [已完结]开壳层的HOMO-LUMO gap 到底是哪两个相减啊？求高手指点 (5/2437) 伟明 2011-06-24 2011-07-21 15:53:21 by 烦躁的蚂蚁
[Gaussian] [已完结]为什么我的gaussian文件计算最终都是非正常结束，而且没有gibbs自由能这一项。 (5/1087) il701 2011-07-20 2011-07-21 15:45:53 by pwzhou
[Gaussian] [已完结]高斯 运行过程中死机 如何恢复计算？ (0/558) mountwar 2011-07-21 2011-07-21 10:02:56 by mountwar
[Gaussian] [已完结]在linux上用高斯优化构型L1出错，求助解决办法 (1/906) smyh 2011-07-20 2011-07-21 09:34:24 by zhangmt
[其他] [已完结]反应焓计算 (0/1012) tuzi198711 2011-07-21 2011-07-21 08:59:29 by tuzi198711
[Gaussian] [已完结]请教初始结构优化问题    ( 1 2 ) (10/1711) 游子8921 2011-07-18 2011-07-20 21:55:35 by 游子8921
[Gaussian] [已完结]nbo报错 A bond orbital with an occupancy of 2.14715 electrons was found (2/1123) boylc789 2011-05-30 2011-07-20 15:06:17 by boylc789
[量化图形 ] [已完结]求助gaussview的问题 (4/698) haoziok 2011-07-20 2011-07-20 14:48:20 by 涂易
[Gaussian] [已完结]高斯计算过程中遇到的问题 (8/936) wangyudany 2011-07-20 2011-07-20 11:17:16 by 涂易
[Gaussian] [已完结]如何求分子动力学直径 (0/808) minifish 2011-07-20 2011-07-20 10:59:48 by minifish
[量化新手 ] [已完结]三价铑的自旋多重度 (6/908) 我的未来bsm 2011-07-19 2011-07-20 10:53:27 by meteoric30
[Gaussian] [已完结][关贴]超极化率计算软件？ (1/537) ikea1984 2011-07-20 2011-07-20 10:31:26 by ben_ladeng
[Gaussian] [已完结]求助： chk 转化为 fchk 出错 (4/2040) chuchu6816 2011-07-18 2011-07-20 10:00:17 by hairan
[Gaussian] [已完结]求助 (1/424) maddjdld 2011-07-18 2011-07-19 17:08:07 by yongma2008
[Gaussian] [已完结]有机非基元反应的过渡态计算如何确定中间体的个数和结构？ (4/1295) jdztcxy 2011-07-17 2011-07-19 09:38:19 by jdztcxy
[Gaussian] [已完结]请教Atoms too close错误 (8/3342) cj4566 2011-07-14 2011-07-19 09:18:24 by 游子8921
[Gaussian] [已完结]优化CF3S一价正电荷的构型算能量，9999错误 (4/723) wangxp-200806 2011-07-14 2011-07-19 08:18:57 by wangxp-200806
[其他] [已完结]求量子化学方面的书籍 (5/905) sshuyan 2011-07-17 2011-07-18 21:49:13 by Ptolomaeus
[Gaussian] [已完结][关贴]求磷钨酸钠的结构 (1/393) 九仙居士 2011-07-12 2011-07-18 19:13:24 by 九仙居士
[Gaussian] [已完结]Gaussian进行含频极化率计算的问题 (1/408) achuner 2011-07-18 2011-07-18 16:34:56 by 小红豆
[Gaussian] [已完结]水相条件下BSSE (0/363) zoumingying 2011-07-18 2011-07-18 16:33:45 by zoumingying
[Gaussian] [已完结]G03 运算暂停后 被重启了 该如何继续我的运算呢    ( 1 2 ) (金币≥2)(14/103) willcy722 2011-05-18 2011-07-18 15:02:39 by 涂易
[Molpro/ ] [已完结]MRCI计算的能量中含那两个部分 (2/629) liuhui123456 2011-07-15 2011-07-18 14:23:54 by liuhui123456
[Gaussian] [已完结]氢键与静电力（急~~）    ( 1 2 ) (17/2592) chemistryxrw 2011-07-15 2011-07-18 11:11:32 by yongleli
[Linux应 ] [已完结]linux新手请教一菜鸟问题    ( 1 2 3 ) (20/1994) 雪狼790 2011-07-14 2011-07-18 10:49:53 by 雪狼790
[Gaussian] [已完结]求助赝势基组的问题 (9/1760) zyr3365754 2011-06-24 2011-07-17 12:45:37 by zhangmt
[Gaussian] [已完结]请教一个IRC每一步结构的能量问题 (2/284) wcszbd2008 2011-07-15 2011-07-17 10:15:45 by wcszbd2008
[Gaussian] [已完结][关贴]高斯09程序 (4/587) wanfei 2011-06-29 2011-07-17 09:39:48 by wanfei
[Gaussian] [已完结]适合量子化学的杂志（IF>2） (7/1116) kekemi_1127 2011-07-16 2011-07-17 08:56:46 by wzwanglab
[Gaussian] [已完结]关于溶剂模型 (0/702) Captain-Jack 2011-07-16 2011-07-16 08:28:49 by Captain-Jack
[Gaussian] [已完结]gaussian计算溶剂化效应出错 (2/1183) liuzhengjun0427 2011-07-15 2011-07-15 20:40:26 by zhangmt
[Gaussian] [已完结]菜鸟求助 (3/246) 幽田双净 2011-07-15 2011-07-15 15:02:28 by zhangmt
[量化新手 ] [已完结]polyrate中关键字TOROPT的输入 (0/212) llhhvhnh 2011-07-15 2011-07-15 09:14:49 by llhhvhnh
[Gaussian] [已完结]请问Si9H13OH团族可以模拟SiO2基底吗 (0/158) wsyfenglang 2011-07-15 2011-07-15 08:24:22 by wsyfenglang
[Gaussian] [已完结]N2O+的基态X，激发态A，B，C势能曲线计算（Rn2--O/Rn--no） (2/317) pfeng 2011-07-14 2011-07-14 16:31:50 by pfeng
[Gaussian] [已完结]如何用高斯计算能隙？ (0/1277) 马莉李倩 2011-07-14 2011-07-14 14:00:32 by 马莉李倩
[Gaussian] [已完结]b3lyp低估问题 (3/418) 亍寞 2011-07-12 2011-07-13 19:21:06 by 亍寞
[Gaussian] [已完结]如何利用刚性扫描改变复合物的构型 (9/1154) vigaryang 2011-07-10 2011-07-13 18:20:36 by 锋线杀手
[其他] [已完结]求助一下蒽在不同溶剂中的荧光量子产率！谢谢！ (5/2526) 中国霸王花 2011-07-09 2011-07-13 16:12:18 by lmlh
[Gaussian] [已完结]求助-怎么做同位素取代、 (1/654) liudiwen 2011-07-13 2011-07-13 13:26:37 by zhangmt
[其他] [已完结]有关三氟乙酸的问题 (0/204) convenient 2011-07-13 2011-07-13 11:19:54 by convenient
[Gaussian] [已完结]求助：关于二聚体的单点能 (7/709) flowers123 2011-07-11 2011-07-13 10:34:25 by flowers123
[量化图形 ] [已完结]请问这种图形用什么软件绘制？ (9/2138) huangry2006 2011-06-16 2011-07-13 08:39:27 by yalefield
[Gaussian] [已完结]高斯求助 (5/339) 717414324 2011-07-12 2011-07-12 20:54:49 by zhangmt
[Gaussian] [已完结]如何解析优化不到的中间体 (2/251) aimonkey 2011-07-12 2011-07-12 20:45:29 by aimonkey
[其他] [已完结]谁能告诉我一个免费的计算热力学数据的软件 (0/2696) 左边8399 2011-07-12 2011-07-12 20:31:04 by 左边8399
[Gaussian] [已完结]急盼虫子帮助解决：ONIOM找过渡态103出错，谢谢 (5/1256) sxguoch 2011-06-24 2011-07-12 20:18:57 by lm214019
[Gaussian] [已完结]L914错误怎么解决 (0/1852) blueybz 2011-07-12 2011-07-12 18:31:06 by blueybz
[Gaussian] [已完结]溶剂中过渡态查找 (6/1165) rulongxu 2011-07-12 2011-07-12 15:25:41 by rulongxu
[Gaussian] [已完结]gaussian计算输出结果 (3/768) herarysara 2011-07-12 2011-07-12 11:56:07 by herarysara
[Gaussian] [已完结]gaussian计算问题 (0/218) 幽田双净 2011-07-12 2011-07-12 10:54:32 by 幽田双净
[Gaussian] [已完结]羟基进攻化合物的IRC分析 出错    ( 1 2 ) (10/1189) 21018060 2011-07-08 2011-07-12 10:51:39 by 15064003012
[其他] [已完结][关贴]萘的表面能 (0/184) wanhe521 2011-07-11 2011-07-11 21:42:08 by wanhe521
[Gaussian] [已完结]求问：用高斯怎么算electron density (6/2013) dlstella 2011-07-11 2011-07-11 21:27:25 by dlstella
[Gaussian] [已完结]分子前沿轨道GP方程的几个问题 (0/568) conan3020 2011-07-11 2011-07-11 20:20:35 by conan3020
[其他] [已完结]谁用过global reaction rout mapping方法？ (0/306) mscic 2011-07-11 2011-07-11 19:23:36 by mscic
[Gaussian] [已完结]用高斯计算瞬态吸收时分子轨道后出现A，B是什么意思 (3/1113) ziyundl 2011-07-11 2011-07-11 16:47:26 by lihb734
[Gaussian] [已完结]对称性破损 (3/587) yxk8712 2011-07-04 2011-07-11 10:58:06 by yxk8712
[其他] [已完结]【求助】急势能面扫描求助 (0/368) 锋线杀手 2011-07-11 2011-07-11 10:55:35 by 锋线杀手
[Gaussian] [已完结]Gaussianview中如何画复杂分子 (5/1596) zhulj 2011-07-10 2011-07-11 07:07:23 by zdf660708
[ADF/Dal ] [已完结]dalton 求助 (1/679) jwell 2011-07-10 2011-07-10 21:06:01 by wuy069
[Gaussian] [已完结]过渡态搜索问题 (3/881) herarysara 2011-07-08 2011-07-09 23:31:33 by 独孤狼
[其他] [已完结]求助文献 (金币≥1)(2/86) 824548681 2011-07-09 2011-07-09 20:33:06 by 824548681
[Gaussian] [已完结]gaussian关键词scan使用    ( 1 2 ) (11/2066) sdu_x 2011-07-07 2011-07-09 10:16:20 by sdu_x
[ChemOff ] [已完结]Chem3D中怎么样修改键角呢 (1/8074) lplunanjing 2011-06-22 2011-07-09 08:56:44 by wenxianliu
[Gaussian] [已完结]分子力场参数 (0/1077) liuyusuc 2011-07-08 2011-07-08 18:29:49 by liuyusuc
[Gaussian] [已完结]g09与g03的安装 (9/1694) ludeng8710 2011-07-08 2011-07-08 11:43:03 by lxying
[Gaussian] [已完结]g03 qmmm 复合物结构优化 奇异的错误：一堆星号 优化不过去 (1/356) cherry@xmc 2011-06-15 2011-07-08 09:37:22 by cherry@xmc
[Gaussian] [已完结]看看我这是怎么个情况？？ (2/341) jingetiema61 2011-07-07 2011-07-08 08:53:47 by jingetiema61
[Gaussian] [已完结]对于MgNi团簇使用什么高精度的方法和基组比较合适 (3/862) nigelallan 2011-07-07 2011-07-08 06:04:33 by mchen10
[Gaussian] [已完结]哪种算法最准确    ( 1 2 ) (10/808) 歪哥正传 2011-07-07 2011-07-08 03:51:51 by tiechong
[量化新手 ] [已完结]怎样用Hyperchem生成Gaussian的输入文件？ (7/1351) hollyzmc 2011-06-09 2011-07-07 20:13:50 by tdranweili
[Linux应 ] [已完结]Portland Group's pgf77库 (0/523) jwell 2011-07-07 2011-07-07 16:32:19 by jwell
[其他] [已完结]过渡态优化求助 (7/922) 锋线杀手 2011-07-07 2011-07-07 15:10:24 by 独孤狼
[ChemOff ] [已完结]如何模拟计算 分子动力学直径 (1/2378) xiaoniuncc 2011-07-06 2011-07-07 14:18:23 by zhenwenjuan
[Gaussian] [已完结]基组选择 (金币≥200)(2/65) 晓玉儿 2011-07-06 2011-07-07 10:37:22 by 晓玉儿
[Gaussian] [已完结]gaussian使用问题？ (1/253) jingetiema61 2011-07-07 2011-07-07 10:10:51 by gmy1990
[ADF/Dal ] [已完结]dalton安装时显示找不到mathematical libraries (2/372) jwell 2011-07-05 2011-07-07 09:54:46 by jwell
[Gaussian] [已完结]gaussview中过渡态频率分析 (5/1087) herarysara 2011-07-06 2011-07-07 09:16:55 by herarysara
[Gaussian] [已完结]原子坐标转换 (0/230) zhufayan 2011-07-06 2011-07-06 22:21:57 by zhufayan
[Gaussian] [已完结]Gaussian中如何计算分子的二面角 (1/797) zhulj 2011-07-06 2011-07-06 20:32:13 by gmy1990
[Molpro/ ] [已完结]谁可以共享Molpro源程序？ (1/729) yangjun102 2011-06-25 2011-07-06 16:26:13 by xianyuanshan
[NBO/AIM] [已完结]请教：如何用AIM计算二茂铁环的电子云密度 (0/517) 乐逍遥741 2011-07-06 2011-07-06 15:52:34 by 乐逍遥741
[Gaussian] [已完结]Mp2/6-311+++G(d,p) Freq 频率分析出错，请求帮助。 (4/508) huangry2006 2011-07-04 2011-07-06 14:53:24 by stevenabing
[Gaussian] [已完结]急~gaussian能做哪些MS做不了的东西？gaussian里的DFT与MS中DMOL3模块的DFT有什么区别 (2/1439) 流星雨 2011-07-05 2011-07-06 11:38:37 by 流星雨
[已完结]求助：关于二聚体的结合能和nosymm关键字的问题    ( 1 2 ) (13/2029) flowers123 2011-07-03 2011-07-05 16:24:03 by flowers123
[Gaussian] [已完结]gaussian算周期性纳米管 (1/339) xiaoboy185 2011-07-05 2011-07-05 16:06:12 by 043114076
[Gaussian] [已完结]gauss优化求助 (0/406) 锋线杀手 2011-07-05 2011-07-05 15:31:14 by 锋线杀手
[Gaussian] [已完结]问一个小问题 (3/461) wushidi 2011-07-04 2011-07-05 12:21:54 by wushidi
[Gaussian] [已完结]gaussian并行计算 (1/866) rock0927 2011-07-04 2011-07-05 09:21:19 by 冬天里的骄阳
[Gaussian] [已完结]gaussian09 过渡态问题 (5/1855) herarysara 2011-07-04 2011-07-04 18:58:04 by 独孤狼
[NBO/AIM] [已完结]NBOview作图 (0/429) hejingsru 2011-07-04 2011-07-04 15:27:53 by hejingsru
[Gaussian] [已完结]gaussian09对于2反应物共吸附反应过渡态搜索 (0/273) herarysara 2011-07-04 2011-07-04 11:36:11 by herarysara
[量化新手 ] [已完结]关于高斯优化结构 (3/1018) efeyer 2011-07-04 2011-07-04 10:39:50 by efeyer
[Gaussian] [已完结]求助：gaussian计算出错。 (3/1391) rulongxu 2011-07-04 2011-07-04 10:07:52 by rulongxu
[Gaussian] [已完结]求助：那位仁兄帮忙用高斯或类似的软件算一下下面物质的标准摩尔生成焓，先谢了 (0/1038) guanqiqi 2011-07-04 2011-07-04 09:19:40 by guanqiqi
[Linux应 ] [已完结]Gaussian 09 Linux在 Ubuntu 10.04下装不上（运行./install没有回应） (5/2460) liyuanhe211 2011-05-15 2011-07-03 10:05:03 by superfan
[Gaussian] [已完结]请问甲酸钾HCOOK的电荷数、自旋多重度分别是0、1吗 (1/317) 西瓜霜 2011-07-03 2011-07-03 09:55:05 by zhou2009
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