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[热点] 已编辑 DonYankess 2026-01-18 刚刚
[Gaussian] [已完结]opt=cartesian报错，No microiterations with Cartesian or Z-matrix opts。 (0/2382) 雨萍 2012-08-09 2012-08-30 19:37:30 by 雨萍
[Gaussian] [已完结]高斯中各种计算方法的优点和缺点 (2/2745) 源丽 2012-08-05 2012-08-30 19:37:00 by shialchemy
[其他] [已完结]就差这一步 (0/196) tanwanbaobao 2012-08-15 2012-08-30 19:35:15 by tanwanbaobao
[Gaussian] [已完结]小弟求助 (0/163) xxjiang 2012-08-15 2012-08-30 19:34:01 by xxjiang
[Gaussian] [已完结]如何用高斯计算掺杂硼氮的石墨烯的疏水作用能 (0/948) 战立堂 2012-08-22 2012-08-30 19:32:33 by 战立堂
[量化图形 ] [已完结]molekel 5.3是否不能自己生成电荷查分密度？ (1/466) Joannaouc 2012-08-12 2012-08-30 19:31:31 by Joannaouc
[Gaussian] [已完结]Gaussian 添加氘代甲醇作为溶剂 (0/815) dfjk-123 2012-08-27 2012-08-30 19:31:08 by dfjk-123
[Gaussian] [已完结]势能面扫描 (0/469) 锋线杀手 2012-08-25 2012-08-30 19:30:15 by 锋线杀手
[Gaussian] [已完结]有限场 (0/225) xxjiang 2012-08-26 2012-08-30 19:29:41 by xxjiang
[Gaussian] [已完结]guass 错误 无法保存 connection:write MDL MOL (0/546) xianziiz 2012-08-16 2012-08-30 19:26:27 by xianziiz
[Gaussian] [已完结]关于gaussianview的route section问题 (0/848) xxjiang 2012-08-17 2012-08-30 19:25:45 by xxjiang
[量化新手 ] [已完结]MS建模求助 (0/214) 2311248tfw 2012-08-17 2012-08-30 19:25:27 by 2311248tfw
[Gaussian] [已完结]如何使用自定义基组 GEN 来多次计算 具体写法？多谢了. 内嵌基组已成功运行。谢谢 (0/360) 杨寻 2012-08-19 2012-08-30 19:23:59 by 杨寻
[Gaussian] [已完结]Lukovits方程 (0/191) lyacqb 2012-08-27 2012-08-30 19:21:50 by lyacqb
[ADF/Dal ] [已完结][关贴]求助 dalton 小测试 (0/343) mplanck 2012-08-28 2012-08-30 19:21:26 by mplanck
[Multiwfn] [已完结]MultiWFN产生的.cub问题 (2/674) shenhai1315 2012-08-29 2012-08-30 08:44:08 by shenhai1315
[Gaussian] [已完结]配合物S1&T1的能级具体是怎么计算的！求教各位大神！ (1/1524) lltyy 2012-08-28 2012-08-30 08:23:50 by hawk20092009
[其他] [已完结]高手帮忙解谱 (4/512) chzhbin 2012-08-27 2012-08-29 22:12:28 by 飞行鸟
[Gaussian] [已完结]计算反铁磁    ( 1 2 ) (11/1151) lhjxgy 2012-08-28 2012-08-29 19:41:47 by wanggx10
[Gaussian] [已完结]求助UV图谱模拟 (6/1402) jasondu 2012-08-28 2012-08-29 19:25:37 by luoronggen
[Gaussian] [已完结]请教关于高斯计算的问题 (6/1158) lty_198211 2012-08-25 2012-08-29 19:00:45 by longway102
[Gaussian] [已完结]gaussian计算结果 (8/1619) xxjiang 2012-08-22 2012-08-29 18:56:08 by luoronggen
[ADF/Dal ] [已完结][关贴]新手学习Dalton，如何编写输入文件？ (4/814) 迷茫的小飞侠 2012-08-27 2012-08-29 18:51:07 by daniell251
[Gaussian] [已完结]内层电子冻结 (1/331) xxjiang 2012-08-27 2012-08-29 18:44:06 by luoronggen
[Gaussian] [已完结]带电基团的计算 (1/987) xxjiang 2012-08-29 2012-08-29 18:43:29 by luoronggen
[Gaussian] [已完结][关贴]Gaussian 09 溶液中单点计算Total free energy in solution (2/745) wcz2008 2012-08-29 2012-08-29 18:42:09 by wcz2008
[Gaussian] [已完结][关贴]高手请进：跑irc的log文件解析 (1/518) 21018060 2012-08-28 2012-08-29 11:46:03 by yangwenpeng
[Gaussian] [已完结]自旋翻转会不会给结构上带来很大的变化啊？ (5/1289) wazhutao 2012-07-03 2012-08-29 10:52:16 by wazhutao
[Gaussian] [已完结]DOS图的画法 (4/933) zhurl123 2012-08-07 2012-08-29 10:34:57 by zhurl123
[其他] [已完结]glide 对接 (2/419) 不喜欢豆芽 2012-08-28 2012-08-29 08:41:33 by 不喜欢豆芽
[Gaussian] [已完结]如何做Kohn-Sham orbital energy diagram (8/1158) daniell251 2012-08-25 2012-08-29 03:58:39 by sobereva
[Gaussian] [已完结]求基组 (1/235) 晨曦2009127 2012-08-25 2012-08-28 19:02:01 by 晨曦2009127
[其他] [已完结]求助 polyrate 怎么申请？ 或者传给我一份啊 (1/284) ghyyhl 2012-08-28 2012-08-28 14:26:33 by arsc
[Gaussian] [已完结]求助g03w和gview03程序包 (3/1003) landuanku 2012-08-27 2012-08-28 13:20:30 by gujing136
[Gaussian] [已完结]有谁使用过CDA（charge decomposition analysis） (9/2109) kathy2008 2011-09-14 2012-08-28 07:23:36 by chuanan027
[Gaussian] [已完结]MOs (1/574) lyacqb 2012-08-27 2012-08-28 00:04:32 by liqx
[Gaussian] [已完结]单点能计算不收敛，不想换方法和结构，有什么解决办法 (1/2117) kaegi 2012-08-27 2012-08-27 23:45:23 by liqx
[Gaussian] [已完结]IRC曲线有个向下的跳点是怎么回事 (5/1016) aywater 2012-07-10 2012-08-27 20:15:28 by aywater
[Gaussian] [已完结]溶剂化模型输入文件少部分内容 (5/519) beipiao616 2012-08-25 2012-08-26 08:50:53 by lishijunzong
[NBO/AIM] [已完结]在进行NBO的计算时出现这样的问题，大家帮忙看看啊！ (6/827) 婷婷-啦啦 2012-08-23 2012-08-26 01:23:04 by ZJboy
[Gaussian] [已完结]高斯能量单位转换：优化和过渡态中，所得能量的单位及单位转换 (7/2608) 肖潇 2011-12-29 2012-08-25 12:31:47 by yangwenpeng
[Gaussian] [已完结]为什么对构建的好多个结构进行轨道分析，其前线轨道均在苯环上？    ( 1 2 ) (14/1673) xinxhh 2012-08-21 2012-08-25 11:09:37 by liuxiaomai
[Gaussian] [已完结]具体的压缩高斯函数 (2/324) xxjiang 2012-08-24 2012-08-25 10:04:35 by xxjiang
[Gaussian] [已完结]光谱跃迁对应的Main Assignment 与Configuration Interaction Coefficient怎么计算    ( 1 2 ) (13/1609) yumu0411 2012-08-22 2012-08-25 08:15:22 by yumu0411
[NBO/AIM] [已完结]AIM2000 (1/415) liudiwen 2012-08-24 2012-08-24 18:56:33 by liudiwen
[Gaussian] [已完结]什么时候要用ΔG 做势能面呢？怎样用计算结果解释产物产率呢？ (1/384) yangbo33 2012-08-24 2012-08-24 15:15:21 by ifree
[Gaussian] [已完结]【求助】计算NBO电荷时提示L607错误 (2/884) 阿泰斯特 2012-08-21 2012-08-24 09:26:14 by 阿泰斯特
[Gaussian] [已完结]对irc得到的结构是否可以（or 需要）作进一步结构优化？ (7/1966) luojin7653 2012-07-08 2012-08-24 09:25:58 by 毛毛虫_
[Gaussian] [已完结]环境化学类的计算文章投哪里合适 (9/833) ryxiao 2012-07-18 2012-08-24 08:52:20 by jorhelwzh
[Gaussian] [已完结]计算语法错误    ( 1 2 ) (13/842) 搁浅蛟 2012-08-20 2012-08-23 09:59:10 by 飞行鸟
[Gaussian] [已完结]HOMO和LUMO能量    ( 1 2 ) (11/2109) lingzg2007 2012-08-17 2012-08-22 22:50:10 by ZJboy
[ADF/Dal ] [已完结]NBO分析 (8/1461) mmmy007 2012-08-07 2012-08-22 17:06:24 by 婷婷-啦啦
[Gaussian] [已完结]特定频率超极化率的计算 (0/228) xxjiang 2012-08-22 2012-08-22 16:53:21 by xxjiang
[Gaussian] [已完结]计算反应路径应该猜测出过渡态然后用IRC么 (8/1158) t13340033021 2012-08-15 2012-08-22 16:44:19 by t13340033021
[Gaussian] [已完结]求助 高斯计算 (0/319) zongyiyang 2012-08-22 2012-08-22 16:27:09 by zongyiyang
[Gaussian] [已完结]PW91PW91/CEP-121G与B3LYP/LanL2DZ的相似点与区别 (2/804) 婷婷-啦啦 2012-08-21 2012-08-22 13:16:12 by nyzhaoyin
[Gaussian] [已完结]lanl2dz基组是基于什么样的物理模型 (5/2004) chenxf122 2011-05-23 2012-08-22 11:29:57 by nyzhaoyin
[Gaussian] [已完结]求助！mp2单点能出错 (4/563) cindy816s 2012-08-17 2012-08-21 17:05:41 by nyzhaoyin
[Gaussian] [已完结]这种分子在高斯中怎么画出来呀    ( 1 2 ) (15/2348) zhurl123 2012-08-20 2012-08-21 16:42:21 by gujing136
[Gaussian] [已完结]求助，谁能帮我计算两个分子的频率，万分感谢！    ( 1 2 ) (13/995) xyz7819227 2012-08-20 2012-08-21 15:53:51 by xyz7819227
[Gaussian] [已完结]gaussian出错 (4/767) 张爽加油 2012-08-19 2012-08-21 13:03:34 by 张爽加油
[量化新手 ] [已完结]求助金属酶的研究 (0/259) 红色石头6739 2012-08-21 2012-08-21 10:23:55 by 红色石头6739
[HyperCh ] [已完结]n型掺杂Fe2O3的电子输运性质（Nano Letter, 2011），NWChem+Gamess (0/489) cenwanglai 2012-08-21 2012-08-21 10:10:08 by cenwanglai
[量化新手 ] [已完结]求助 含铝元素的金属酶 (0/269) 红色石头6739 2012-08-21 2012-08-21 10:09:52 by 红色石头6739
[Gaussian] [已完结]出错，怎么回事！ (4/809) 记忆微笑 2012-08-20 2012-08-21 09:22:36 by gujing136
[文章故事] [已完结]求文献Chemistry and Crystal Growth (1/399) dou448708915 2012-08-20 2012-08-21 08:50:32 by wntc
[NBO/AIM] [已完结]nbo分析 分子内氢键 (1/616) B612 2012-08-04 2012-08-21 02:53:51 by 313588908
[Gaussian] [已完结]gaussianview的错误操作怎么后退一步？ (6/1103) xxjiang 2012-08-17 2012-08-21 02:35:25 by 313588908
[Gaussian] [已完结]gaussian作业类型的定义问题 (3/425) xxjiang 2012-08-18 2012-08-21 02:27:19 by 313588908
[Gaussian] [已完结]非平衡溶解下单点计算 (3/462) sunzzlj 2012-08-20 2012-08-20 22:56:21 by sunzzlj
[Gaussian] [已完结]NBO分析笼状结构    ( 1 2 ) (11/1974) zhangji3013 2012-03-09 2012-08-20 14:41:49 by sobereva
[Gaussian] [已完结]急切请教大侠怎么从HOMO和LUMO轨道中看出那个是two-fold degenerate orbital?多谢！ (4/1606) 子橙 2011-08-22 2012-08-20 10:49:02 by ZJboy
[Gaussian] [已完结]高斯09计算分子能量时默认温度是多少？ (4/2297) 312080310 2012-08-17 2012-08-20 09:34:22 by 飞行鸟
[Gaussian] [已完结]俩个反应物（比如一对同分异构体），可能经过同一个过渡态，生成一个产物吗？ (9/2260) wenxianliu 2012-06-02 2012-08-19 19:49:14 by xyzzz986
[Gaussian] [已完结]Gaussian可以直接求Dyson轨道吗 (2/705) yeliya201 2012-08-17 2012-08-19 10:06:13 by yeliya201
[Gaussian] [已完结]linux64位系统下的Gaussview安装问题 (5/1858) melody3886 2011-09-15 2012-08-18 10:07:29 by waterwood_be
[Gaussian] [已完结]关于二面角扫描的结果，大神进来帮忙看一下 (9/1185) xyz7819227 2012-08-14 2012-08-18 10:02:56 by xyz7819227
[ADF/Dal ] [已完结]ADF的EDA分析如何做the gross population of the fragment orbitals (3/769) 乐逍遥741 2012-02-09 2012-08-17 19:53:16 by 乐逍遥741
[Gaussian] [已完结]Gaussian03 处理Ag原子的问题 (评阅-10) (4/656) daniell251 2012-08-17 2012-08-17 10:47:42 by beefly
[Gaussian] [已完结]route section (2/603) xxjiang 2012-08-15 2012-08-16 09:09:20 by xxjiang
[Gaussian] [已完结]用高斯09计算的tddft方法优化激发态出现问题如何解决？    ( 1 2 ) (15/3356) wutongshun 2011-04-26 2012-08-16 07:53:52 by lihb734
[Gaussian] [已完结]激发态优化---能量震荡---502错误 (7/1341) 阳光向上666 2011-09-09 2012-08-16 07:09:04 by beefly
[Gaussian] [已完结]过渡态优化不收敛，急！！！ (8/2050) qingjing99 2011-10-11 2012-08-16 05:48:55 by 梦话
[Gaussian] [已完结]请教使用GV画HOMO和LUMO轨道图问题    ( 1 2 ) (17/1966) yangwenpeng 2012-07-25 2012-08-15 20:05:05 by yangwenpeng
[Gaussian] [已完结]请教一个关于单点能校正的问题    ( 1 2 ) (11/1601) qzhost 2012-08-11 2012-08-15 15:57:58 by qzhost
[Gaussian] [已完结]高斯03求助 (6/635) xxjiang 2012-08-14 2012-08-14 17:19:02 by RainSun001
[量化新手 ] [已完结]超精细相互作用下的自旋翻转 (7/2001) gzgzgz 2011-08-06 2012-08-14 09:01:42 by xukaixkx
[Gaussian] [已完结]分子轨道图    ( 1 2 ) (12/1301) dreamyeye 2012-05-15 2012-08-13 10:55:50 by 312080310
[Gaussian] [已完结]高斯运行错误（linux），NIJ > Max2 in MMCore. Error termination Lnk1e 1002 (5/1759) woxiangfei 2012-05-08 2012-08-13 07:47:35 by 139564@chen
[Gaussian] [已完结]高斯做模拟紫外电子光谱(UPS),考虑衬底(substrate)和分子之间的相互作用 (1/397) lykaka 2012-08-11 2012-08-12 16:33:11 by lishijunzong
[Gaussian] [已完结]【求助】怎样计算阴离子自由基的somo-lumo能隙？ (5/1403) 阿泰斯特 2012-08-10 2012-08-12 10:29:36 by lishijunzong
[Gaussian] [已完结]询问关于下载的高斯赝势基组的输入 (6/2386) ronnie5031 2012-08-10 2012-08-11 15:25:36 by nyzhaoyin
[量化新手 ] [已完结]请教关于量子化学的学习方法 (3/1147) houhou1988 2012-08-09 2012-08-11 13:13:28 by 雪狼乖乖
[Gaussian] [已完结][关贴]gauss优化二面角 (4/645) zhuimengren75 2012-08-10 2012-08-11 10:06:36 by t13340033021
[其他] [已完结]LDOS和轨道成分的关系 (3/752) zzl7337 2012-07-20 2012-08-10 22:08:36 by shialchemy
[Gaussian] [已完结]溶剂化作用 (1/872) luojin7653 2012-08-10 2012-08-10 21:35:18 by 六世之爱
[Gaussian] [已完结]高斯出现的大问题 (3/1169) liu261591984 2012-08-09 2012-08-10 08:44:15 by taoyunwen
[其他] [已完结][关贴]文章的修改意见怎么回复啊 (5/946) 肖潇 2012-08-08 2012-08-10 08:39:49 by 肖潇
[Gaussian] [已完结]请教高手对比一下 Gaussian 和VASP 之优缺点以及适用范围？ (1/2888) dyc_2008 2012-08-07 2012-08-10 07:56:40 by shialchemy
[其他] [已完结]水分子震动时 (2/1892) ryry0117 2012-08-08 2012-08-10 07:51:52 by shialchemy
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