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[热点] 推荐一本书 zxl1021 2026-01-19 刚刚
[Gaussian] [已完结]构型优化失败1502 (2/693) ytwen 2011-05-12 2011-05-12 20:48:48 by 亍寞
[Gaussian] [已完结]gaussian优化完成弹出如下错误 (1/468) zchch900 2011-05-12 2011-05-12 17:49:56 by zhficcas
[Gaussian] [已完结]请教有没有免费的同gaussian一样的软件 (6/2337) shuo2008 2011-05-09 2011-05-12 16:16:16 by 375642546
[Gaussian] [已完结]restart时小基组换大基组错误 (5/755) burwoad 2011-04-25 2011-05-12 15:03:40 by burwoad
[Gaussian] [已完结][求助]高斯运行计算频率老是出错 (2/865) xuliang4423 2011-05-11 2011-05-12 10:08:06 by xuliang4423
[Molpro/ ] [已完结]关于Molpro自旋轨道耦合输出的问题 (9/2765) physics7778 2011-05-04 2011-05-12 08:39:27 by physics7778
[Gaussian] [已完结]用gaussian计算丙烷的标准生成热，结果与实验值相差很大，盼高手指导。 (7/2176) llwwdxqgs 2011-05-07 2011-05-11 23:21:39 by mchen10
[Gaussian] [已完结]Gaussian03W在WINDOWS下运行是不是很不稳定？ (0/604) XYLF 2011-05-11 2011-05-11 21:53:38 by XYLF
[Gaussian] [已完结]优化时该图能否说明能量振荡吗？ (1/353) yanghua0378 2011-05-11 2011-05-11 15:49:38 by zhangmt
[Gaussian] [已完结]求助GaussView画出青霉素钠后的计算路径 (0/312) lzy0742618 2011-05-11 2011-05-11 11:18:07 by lzy0742618
[Gaussian] [已完结]gaussian批处理文件中CPU和内存的设置 (金币≥1)(6/207) ytwen 2011-05-06 2011-05-11 10:05:48 by boylc789
[Gaussian] [已完结]高斯软件 超级化率 (金币≥1)(1/100) cloudyfrog 2011-05-10 2011-05-11 10:05:21 by xieyujia
[SAPT/AO ] [已完结]请问大家用什么软件分析poav (0/1757) grape_0805 2011-05-11 2011-05-11 09:49:26 by grape_0805
[Gaussian] [已完结]有关过渡态计算 (2/757) cwdong8309 2011-05-05 2011-05-11 09:25:57 by wenxianliu
[Gaussian] [已完结]几何构型优化 后三项收敛 然后报错 (金币≥1)(2/96) lqj111 2011-05-10 2011-05-11 09:16:50 by wenxianliu
[Gaussian] [已完结]悬赏：求教一个分子的构型 (5/758) hunanren7868 2011-05-11 2011-05-11 08:55:07 by hunanren7868
[量化新手 ] [已完结]用gaussian 优化一个带有未配对的电子 (2/471) ywhl 2011-05-05 2011-05-11 08:42:44 by liyuanhe211
[Linux应 ] [已完结]linux系统下文件无法粘贴 (5/1383) gmy1990 2011-05-06 2011-05-11 08:36:01 by gmy1990
[Gaussian] [已完结]四参数速率表达式与三参数的区别？ (金币≥50)(0/17) renhe998 2011-05-10 2011-05-10 20:28:55 by renhe998
[Gaussian] [已完结]指定UAHF溶剂半径时，过渡态能垒偏低 (2/775) 学员qShzkM 2011-05-09 2011-05-10 16:42:03 by 我的未来bsm
[Gaussian] [已完结]环丁二烯二价正离子的优化虚频 (7/1511) 亍寞 2011-05-09 2011-05-10 16:34:05 by 亍寞
[Gaussian] [已完结]CIS输入命令 (0/773) zhaolei1696 2011-05-10 2011-05-10 09:59:58 by zhaolei1696
[Gaussian] [已完结][关贴]如何计算 quasi fermi level (评阅+8) (2/571) tandz 2011-05-09 2011-05-10 08:26:12 by tandz
[其他] [已完结]求腺嘌呤气相和液相中的吸收光谱 (金币≥6)(2/30) leigang812 2011-05-09 2011-05-09 15:30:14 by gmy1990
[Gaussian] [已完结][关贴]想把GVIEW里面过渡态的振动动画用PPT播放，请教如何做？ (5/1545) 奔鲨 2011-05-05 2011-05-09 14:58:28 by 奔鲨
[Gaussian] [已完结]18-Crown-6-6-31g-calcfc-reopt.gjf（b3lyp/6-31+g** 5d opt）求助 (7/1046) zhulty 2011-05-06 2011-05-09 10:49:47 by fichte
[Gaussian] [已完结]关于激发态的频率计算问题 (2/620) bingdieduwu 2011-05-09 2011-05-09 10:20:47 by bingdieduwu
[Gaussian] [已完结]理论计算文章翻译求助 (1/568) x7511413 2011-05-08 2011-05-08 10:38:05 by lihb734
[Gaussian] [已完结]自旋密度图 (0/609) zml2009 2011-05-08 2011-05-08 10:19:14 by zml2009
[Gaussian] [已完结]弱相互作用求助 (5/1190) 亍寞 2011-05-05 2011-05-08 07:46:15 by 亍寞
[Gaussian] [已完结]算离子势和亲核势 (2/805) 梦623 2011-05-05 2011-05-07 16:44:31 by lixf
[Gamess/ ] [已完结]求助：QChem软件咨询 (1/1355) lihb734 2011-05-06 2011-05-06 22:42:35 by richen0564
[Gaussian] [已完结]金属-金属键：σ-键和π-键 (9/2230) zhaoyxcas 2011-05-06 2011-05-06 21:39:35 by zhaoyxcas
[Gaussian] [已完结]关于优化激发态小虚频的消除 (金币≥5)(9/146) bingdieduwu 2011-05-04 2011-05-06 19:57:10 by bingdieduwu
[Gaussian] [已完结]L601.exe (0/561) shuai6974 2011-05-06 2011-05-06 16:09:09 by shuai6974
[Gaussian] [已完结][关贴]如何判断 intramolecular charge transfer (ICT) (评阅+3) (5/1848) tandz 2011-05-06 2011-05-06 12:27:14 by xuefangyu09
[HyperCh ] [已完结]请问买个Hyperchem软件大概要多少钱啊？ (0/1466) aw_1527 2011-05-06 2011-05-06 11:16:22 by aw_1527
[Gaussian] [已完结]高斯能计算氢键吗？ (0/1518) kongtingyue 2011-05-06 2011-05-06 10:38:57 by kongtingyue
[Gaussian] [已完结]VMOdes的解密码 (0/278) tandz 2011-05-06 2011-05-06 09:41:42 by tandz
[Gaussian] [已完结]G09激发态优化出错··· (1/643) wuhan13517 2011-05-05 2011-05-06 08:40:03 by daiyulan85
[Gaussian] [已完结]请教高手:计算金属体系时出错~~ (1/408) sparkhsl 2011-05-05 2011-05-05 22:43:42 by recoli
[Gaussian] [已完结]gaussian求助 大侠救命 (6/852) 好一颗大头菜 2011-04-25 2011-05-05 22:34:17 by XYLF
[Gaussian] [已完结]求助 高斯09运行polar关键词时出现L111终止错误，如何消除。 (0/389) zky322003 2011-05-05 2011-05-05 19:57:26 by zky322003
[HyperCh ] [已完结]急问:带电荷分子在计算描述符前怎么优化? (0/515) yjt0517 2011-05-05 2011-05-05 16:13:59 by yjt0517
[Gaussian] [已完结]用DFT/6-31G*得到的过渡态为啥在DFT/6-311G*下就不对了呢？ (3/1105) zhengpc3505 2011-04-24 2011-05-05 15:36:33 by wsyfenglang
[Gaussian] [已完结]初学者请教各位大侠二茂铁的赝势优化问题（毕业论文，急） (2/546) lyjiang1009 2011-05-04 2011-05-05 15:17:04 by lyjiang1009
[Gaussian] [已完结]显示程序在运行，却打不开 (5/2239) charityqi 2011-05-02 2011-05-05 13:24:00 by heyo_123
[量化新手 ] [已完结]国内外做量化的大牛    ( 1 2 ) (10/3360) samanthafeng 2011-05-04 2011-05-05 12:24:48 by samanthafeng
[HyperCh ] [已完结]请教高手Hyperchem优化问题，急~~ (3/673) aw_1527 2011-05-04 2011-05-05 11:38:48 by aw_1527
[Gaussian] [已完结]关于Gaussian的一个warning (2/1555) danyinggian 2011-05-04 2011-05-05 02:50:59 by mchen10
[Gaussian] [已完结]计算出错 这是为什么 (4/1129) ww1987 2011-05-04 2011-05-04 22:48:30 by ww1987
[Gaussian] [已完结]关于B3LYP/6-311 + G**的星号问题 (6/1924) breezels 2011-05-04 2011-05-04 21:37:18 by 求学之子
[Gaussian] [已完结]高斯view中怎么使用对称功能，比如c3,结构。具体步骤。谢谢了 (1/936) yifengyejin 2011-05-04 2011-05-04 16:33:00 by gmy1990
[Gaussian] [已完结]Gaussian view 结构 (3/498) geziqi111 2011-05-04 2011-05-04 16:32:50 by 陈艳cy
[Gaussian] [已完结]如何计算化合物的生成焓？！谢谢各位兄弟姐妹啦！！ (金币≥1)(1/67) WSRR8342 2011-05-04 2011-05-04 16:26:05 by tweety1023
[Gaussian] [已完结]请问有人做过ge转移质子的过渡态吗？？？ (2/298) wslnwzj 2011-05-02 2011-05-04 12:12:52 by wslnwzj
[Gaussian] [已完结]stuttgart+2f1g基组 (0/331) 刘志凌 2011-05-04 2011-05-04 12:11:52 by 刘志凌
[Gaussian] [已完结]怎么不改变对称性 (8/789) zzl7337 2011-04-24 2011-05-04 09:59:53 by wenxianliu
[Gaussian] [已完结][关贴]离子对 (0/382) 刘志凌 2011-05-04 2011-05-04 09:49:34 by 刘志凌
[Gaussian] [已完结]结构优化的问题 (2/795) hhaifeng 2011-05-03 2011-05-04 09:31:33 by jin912
[量化新手 ] [已完结]带有单电子的化合物如何优化 (6/833) zhaoyxcas 2011-04-25 2011-05-03 21:42:39 by zhaoyxcas
[Gaussian] [已完结]知道三条边的长度，怎么画出来总是一条边长会微小的变化。难道非要算出夹角 (4/931) yifengyejin 2011-05-02 2011-05-03 15:59:14 by XYLF
[Gaussian] [已完结]基组 (3/626) 长乐未央 2011-05-03 2011-05-03 15:24:04 by 马舒野
[量化图形 ] [已完结]fchk文件gaussionview打不开？ (2/941) brlxdx2009 2011-05-02 2011-05-03 12:04:45 by brlxdx2009
[Gaussian] [已完结]求助energy 与二面角的关系曲线如何做 (4/921) nlwxp 2011-04-29 2011-05-03 00:59:26 by XYLF
[Gaussian] [已完结]高斯view中我确定不了原子的位子,想通过两条键长的交点确定,怎么弄 (5/1659) yifengyejin 2011-04-30 2011-05-03 00:55:45 by XYLF
[量化新手 ] [已完结]新手请教个问题 (2/486) 伟明 2011-05-02 2011-05-02 22:22:00 by 伟明
[Gaussian] [已完结]模拟计算分子的能态-非常急，谢谢！ (9/786) heyu2009 2011-04-26 2011-05-02 15:18:41 by heyu2009
[Gaussian] [已完结]用DFT-D方法是要做BSSE校正么 (4/1038) liujkbenben 2011-04-26 2011-05-02 11:38:36 by gtolv8688
[Gamess/ ] [已完结]什么是 TM elements， valence DZ quality contraction， (0/422) ywfsxh 2011-05-01 2011-05-01 22:12:13 by ywfsxh
[Gaussian] [已完结]HTCH 和B3LYP两个泛函计算ecd的区别 (1/477) kekexiliwolf 2011-04-30 2011-04-30 10:54:16 by sculhf
[Gaussian] [已完结]对于使用混合基组计算热力学的一些问题 (4/768) 20928140 2011-04-29 2011-04-30 10:47:54 by sculhf
[Gaussian] [已完结]高斯view中调节键长时怎么使四五个原子组成一个团（group）,和另一个原子之间进行调节 (4/2101) yifengyejin 2011-04-29 2011-04-29 23:01:51 by mchen10
[Gaussian] [已完结]请问大侠一下下面这个图用Gaussion怎么算和做出来的啊？ (1/708) LuPeng5366 2011-04-29 2011-04-29 22:16:20 by LuPeng5366
[HyperCh ] [已完结]用Hyperchem进行蒙特卡洛模拟 (2/668) tzih 2011-04-29 2011-04-29 21:37:09 by ghcacj
[Gaussian] [已完结]怎么在输出文件里查看交换积分和重叠积分的值 (2/530) jinwenyang 2011-04-29 2011-04-29 17:17:53 by jinwenyang
[Gaussian] [已完结]怎么画 bond-distance及能量的曲线啊，文献上定义为dissociation curve，更像是势能图 (3/1667) mophyworld 2011-04-26 2011-04-29 16:48:26 by nlwxp
[Gaussian] [已完结]怎么计算离解能？    ( 1 2 ) (评阅+1) (13/1426) shenailin 2011-04-28 2011-04-29 11:18:31 by shenailin
[Gaussian] [已完结]计算反应焓变 (0/1318) gldou 2011-04-29 2011-04-29 10:51:26 by gldou
[量化新手 ] [已完结][关贴]分子中多个活泼氢的反应活性可以通过理论计算吗 (2/639) zhaojincan 2011-04-29 2011-04-29 10:19:31 by linzhongaiguo
[Gamess/ ] [已完结]Gamess-NEDA求助... (2/728) 亍寞 2011-04-28 2011-04-28 22:52:13 by 亍寞
[Gaussian] [已完结]在UNIX环境下计算激发态怎么编辑命令（新手求助） (评阅+1) (金币≥20)(3/55) leigang812 2011-04-28 2011-04-28 20:13:55 by leigang812
[Gamess/ ] [已完结]初学gamess，请教一些关于MCSCF计算的问题 (6/1381) wuy069 2011-04-27 2011-04-28 19:54:36 by wuy069
[Gaussian] [已完结]高斯view的几个图，大家帮帮我，我是初学高斯,请给出详细的画图步骤。谢谢了 (2/719) yifengyejin 2011-04-28 2011-04-28 18:14:22 by yongma2008
[ADF/Dal ] [已完结]求：ADF 最新 licence，谢谢哈 (1/467) lipeng87 2011-04-28 2011-04-28 14:13:41 by wuy069
[Gaussian] [已完结]有个问题请教大家 (1/556) zh1985 2011-04-28 2011-04-28 14:07:43 by zh1985
[Gaussian] [已完结]高斯优化过程的参数设置 (0/1056) guohui_Hao 2011-04-28 2011-04-28 13:53:50 by guohui_Hao
[Gaussian] [已完结]如何找乙烯双分子层的过渡态 (0/299) jinwenyang 2011-04-28 2011-04-28 13:24:41 by jinwenyang
[Gaussian] [已完结]请教计算固态升华函用Polizer方法里面的几个参数怎么计算获得？ (0/402) 子橙 2011-04-28 2011-04-28 11:26:17 by 子橙
[量化新手 ] [已完结]请问：在结构化学 Chinese J. Struct. Chem. 上投文章第一次反馈回来的信息需要多久 (2/494) shazhishao 2011-04-27 2011-04-28 09:19:43 by shazhishao
[量化图形 ] [已完结]Molekel5.4不能正交显示么？ (评阅+1) (0/250) zsjan 2011-04-28 2011-04-28 09:15:18 by zsjan
[Gaussian] [已完结]急求高斯优化参数 force 和displacement 设置方法 (评阅+1) (0/488) guohui_Hao 2011-04-28 2011-04-28 08:36:45 by guohui_Hao
[Gaussian] [已完结]Gaussian中怎样固定键角?    ( 1 2 ) (金币≥1)(10/101) konglingqian 2011-04-25 2011-04-27 23:25:24 by zmcommon
[Gaussian] [已完结]找过渡态可以用小基组？ (2/393) agent99 2011-04-26 2011-04-27 21:14:53 by agent99
[Gaussian] [已完结]gaussian的几个参数设置 (4/885) guohui_Hao 2011-04-26 2011-04-27 15:45:28 by xj544
[Gaussian] [已完结]SDD基组求助 (0/675) angelxsw 2011-04-27 2011-04-27 15:30:45 by angelxsw
[Gaussian] [已完结]Guassian求助：TDDFT的L914出错，出现Unable to match L and R vectors in BiOrth (3/989) xingyexue 2011-04-27 2011-04-27 14:40:37 by gmy1990
[Gaussian] [已完结]高斯求助 (1/229) dxjdmy 2011-04-26 2011-04-27 09:52:55 by xj544
[Gaussian] [已完结]ganssian新手，请教高手。看谁能回答我这个问题    ( 1 2 ) (13/1930) 军拥天下 2011-04-25 2011-04-27 09:02:29 by boylc789
[Gaussian] [已完结]单点能计算 (0/429) lyy880530 2011-04-26 2011-04-26 21:37:30 by lyy880530
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