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[热点] 2024 - Redox‐Active Ligands asymmsyn 2026-02-07 刚刚
[Gaussian] [已完结]TDDFT计算中一直碰到关于density的报错，急求各位大侠如何解决    ( 1 2 ) (10/1161) LinaInverse 2012-09-27 2013-12-19 15:09:01 by 四毛@
[Gaussian] [已完结]刚入门，对O2进行优化不会输入啊    ( 1 2 ) (16/1089) zty1112 2013-12-11 2013-12-19 12:54:04 by zty1112
[Gaussian] [已完结]NBO计算l607出错 (6/3028) duweiyuan 2013-01-14 2013-12-19 12:08:57 by qj1989630
[Gaussian] [已完结]紫外吸收归属说明 (2/939) godmoney 2013-12-18 2013-12-18 12:09:01 by 轩辕重出江湖
[Gaussian] [已完结]gaussview画结构后显示不清，求解决。。 (2/934) wangqiao0724 2013-12-16 2013-12-18 08:36:18 by wangqiao0724
[Gaussian] [已完结]量子化学参数△N解释 (4/1812) fangzong65 2013-12-12 2013-12-17 14:58:46 by 卡开发发
[Gaussian] [已完结]已经normal的不小心又算了一遍，会影响到chk文件吗？ (4/670) baffy123 2013-12-17 2013-12-17 14:42:49 by lily_13
[Gaussian] [已完结]gaussian计算中的l123.exe错误 (1/1594) Tracyxi 2013-12-17 2013-12-17 13:08:12 by 枪下游魂
[Gaussian] [已完结]求助，帮忙给看看这是什么问题呀？ (7/1220) 1014104472 2013-12-16 2013-12-17 12:13:49 by 枪下游魂
[Gaussian] [已完结]NBO计算中二级微绕能的取值的问题    ( 1 2 ) (10/1933) 萱月琪琪 2013-04-03 2013-12-17 11:06:00 by dreamyeye
[Gaussian] [已完结]多重度出错 (4/1587) skysky112211 2013-11-04 2013-12-17 09:28:26 by 轩辕重出江湖
[Gaussian] [已完结]求助：用Gaussian计算出的HOMO、LUMO图形及数据可以得出哪些结论？ (3/1442) lucky绪 2013-12-16 2013-12-17 09:11:24 by marson
[Gaussian] [已完结]用Gaussian程序基组是6-311++G**计算得到的两个原子间重叠积分 (4/1354) yanhuichi 2013-12-11 2013-12-17 09:03:12 by yanhuichi
[Gaussian] [已完结]dzp 基组    ( 1 2 ) (10/2085) dazhuanzhuan 2013-12-08 2013-12-16 23:39:17 by virtualzx
[Gaussian] [已完结]求助大侠们，怎样用G2（+）方法计算单点能？ (4/1319) dragonli 2013-12-16 2013-12-16 21:56:46 by cxyuan09
[Gaussian] [已完结]结构的比较 (7/635) 李晓绒 2013-12-16 2013-12-16 18:26:58 by 山羊2b
[Gaussian] [已完结][关贴]有机材料迁移率计算中关于转移积分的计算问题 (2/759) yaochuang 2013-12-16 2013-12-16 17:42:13 by yaochuang
[Gaussian] [已完结]优化出错， Atoms too close. error l202 求助啊 (7/2706) 123just 2013-11-13 2013-12-16 16:51:48 by zhou2009
[Gaussian] [已完结]Nstep由什么决定？ (1/984) 春华秋实2020 2013-12-15 2013-12-16 10:46:13 by hairan
[Gaussian] [已完结]高斯优化 要求有温度设置 (6/3032) 768805354 2013-12-12 2013-12-16 08:42:54 by 768805354
[Gaussian] [已完结]关于SMD溶剂化模型的输入文件格式 (1/1397) Leliel 2013-04-02 2013-12-16 07:32:04 by 孟娜娜
[Gaussian] [已完结]gaussrate输出错误 (2/504) PBHU 2011-10-17 2013-12-15 19:09:49 by wblwenku153
[Gaussian] [已完结]在Linux下使用gaussian没报错，但是却不运算了，是怎么回事？ (3/1068) traoxin 2013-12-14 2013-12-14 15:59:25 by lkui486
[Gaussian] [已完结]是否可以不用freq算零点能    ( 1 2 ) (14/1665) alexwpch 2013-12-12 2013-12-13 19:17:55 by alexwpch
[Gaussian] 【求助】好迷惑啊！！！有关S0、S1的TDDFT和CIS计算 (6/3135) suosuosky 2010-11-25 2013-12-13 17:27:20 by 四毛@
[Gaussian] [已完结]这些运行中出现的错误是啥意思？该怎么处理？请求解答 (2/885) 赵奇一 2013-12-13 2013-12-13 16:54:05 by marson
[Gaussian] [已完结]如何计算固定激发波长的共振拉曼光谱 (2/882) ouowen 2013-12-12 2013-12-13 12:26:47 by ouowen
[Gaussian] [已完结]Gaussian电子光谱的计算 (5/1464) C_X_L 2013-12-12 2013-12-13 09:53:51 by 赵奇一
[Gaussian] [已完结]双分子体系里面单个分子的site energy (4/768) maorenxin 2011-08-29 2013-12-13 06:06:59 by 曾一晚
[Gaussian] [已完结]悬赏100金币只为求得wb97xd/aud-cc-pvtz的零点能校正因子    ( 1 2 ) (12/1483) skywyy2011 2013-12-01 2013-12-12 23:58:22 by skywyy2011
[Gaussian] [已完结]计算过渡态 Error termination in NtrErr: NtrErr Called from FileIO. (2/842) dai_shen844 2012-11-11 2013-12-12 18:55:15 by buctwanghao
[Gaussian] [已完结]Gaussian03计算拉曼谱的激发光的波长    ( 1 2 ) (12/2978) zhangtianyun 2011-05-18 2013-12-12 17:07:41 by ouowen
[Gaussian] [已完结]提交的任务自动消失 (9/1166) cczjkd 2013-12-01 2013-12-11 22:05:12 by yypcnbe
[Gaussian] [已完结]求6-311G**和G-311G+**的计算快慢区别    ( 1 2 ) (12/2823) alexwpch 2013-12-04 2013-12-11 16:08:41 by weiyin1977
[Gaussian] [已完结]高斯优化正常结束后能量不同 (2/874) Trevor1983 2013-12-11 2013-12-11 11:26:49 by Trevor1983
[Gaussian] [已完结]用Gaussian程序原子与原子之间重叠积分的算法 (0/237) yanhuichi 2013-12-11 2013-12-11 09:19:11 by yanhuichi
[Gaussian] [已完结]gen混合基组 的编写 (6/1208) qqsailing 2012-04-24 2013-12-11 06:21:58 by 19870617
[Gaussian] [已完结]用gaussian scan 三原子势能面 报错l502 请高手帮助 (2/394) 量子力学abc 2013-12-10 2013-12-11 01:39:16 by zhangmt
[Gaussian] 请问 (0/163) 绍敏郡主 2013-12-10 2013-12-10 11:25:19 by 绍敏郡主
[Gaussian] [已完结]wb97计算方法 (6/2297) zhangou5166 2013-12-09 2013-12-10 10:19:14 by mscic
[Gaussian] [已完结]想请教用Gaussian处理团簇时遇到一些的问题 (2/778) C_X_L 2013-12-08 2013-12-10 09:43:55 by 枪下游魂
[Gaussian] [已完结]帮忙给看看这是什么错误，怎么改呢？谢谢~ (8/1423) 1014104472 2013-12-07 2013-12-09 16:13:21 by zhangou5166
[Gaussian] [已完结]新手求教算非线性光学中的超极化率 (1/554) 跃龙门的鱼 2013-12-05 2013-12-09 15:25:41 by wanguangli
[Gaussian] [已完结]Gauss S1态计算一揽子问题——大神 求帮助啊 (9/1835) 学员PzX7SI 2013-10-23 2013-12-09 09:55:13 by 四毛@
[Gaussian] 请问加了弥散函数会很花时间吗 (5/1820) 绍敏郡主 2013-12-09 2013-12-09 07:06:44 by userhung
[Gaussian] [已完结]混合基组计算出错 (3/937) cug_zhang 2013-12-08 2013-12-09 06:53:20 by 枪下游魂
[Gaussian] [已完结]求Gaussian，不论版本最好是中文 (3/702) 刘欣梦 2013-12-08 2013-12-09 02:26:38 by lkui486
[Gaussian] [已完结]请问如何在高斯的结果文件里找到HOMO和LUMO的能量？ (8/5301) hy56412 2013-12-03 2013-12-08 21:11:36 by hy56412
[Gaussian] [已完结]TDDFT计算激发态任务加不加opt对结果分析有啥影响 (4/777) 0704140111 2013-11-20 2013-12-08 20:21:30 by 四毛@
[Gaussian] [已完结]如何单独设置基组 (1/394) discover001 2013-12-08 2013-12-08 19:29:01 by 枪下游魂
[Gaussian] [已完结]关于激发态的问题 (3/526) fanqibing789 2013-09-26 2013-12-08 18:13:25 by 四毛@
[Gaussian] [已完结]运用Gaussian时出现的问题急需解答 (7/1437) 赵奇一 2013-12-08 2013-12-08 15:42:35 by 枪下游魂
[Gaussian] 算bsse的时候能不能只算其中一个片段？ (1/426) 绍敏郡主 2013-12-08 2013-12-08 14:45:25 by virtualzx
[Gaussian] [求助]有关自订泛函中HF的成份 (2/838) drcheung 2013-12-07 2013-12-07 23:28:45 by drcheung
[Gaussian] [已完结]高斯计算HNMR，化学位移合理误差是多少 (3/1466) celine蔡 2013-12-07 2013-12-07 21:29:23 by celine蔡
[Gaussian] [已完结]溶剂化能计算问题 (7/2038) cg陈 2013-12-05 2013-12-07 19:52:59 by cg陈
[Gaussian] [已完结]分子间的势能面扫描 (2/828) cg陈 2013-12-06 2013-12-07 19:47:34 by cg陈
[Gaussian] [已完结]请问能否在Gaussian软件中，模拟甲烷液相催化部分氧化反应中的溶剂效应？如何实现？ (4/890) ts63 2013-12-06 2013-12-07 16:50:51 by ts63
[Gaussian] [已完结]计算O2+的分子轨道能级图和O2PtF6的晶格能 (3/1379) ghostcpy 2013-12-06 2013-12-07 15:44:39 by ghostcpy
[Gaussian] [已完结]对Gaussian教程的一点疑惑 (5/1322) 赵奇一 2013-12-05 2013-12-07 11:50:11 by zindo
[Gaussian] [已完结]请问二聚体BSSE的计算 (8/1285) 绍敏郡主 2013-12-06 2013-12-07 11:43:18 by zindo
[Gaussian] [已完结]求对团簇和高斯都了解的人给予协助    ( 1 2 ) (10/1779) C_X_L 2013-12-01 2013-12-07 00:03:19 by fhh2626
[Gaussian] [已完结]高斯如何计算在纯醋酸溶液中反应的自由能变化呢？ (3/1732) yx007yx007 2013-11-21 2013-12-06 22:55:08 by ts63
[Gaussian] [已完结]溶剂化效应输入文件相关问题，优化完之后频率分析，布居分析还要加scrf这些吗？ (4/684) gq0502 2013-12-05 2013-12-06 21:05:41 by cg陈
[Gaussian] 【求助】关于Gaussian计算中的能量问题    ( 1 2 ) (14/3749) angelxsw 2010-12-21 2013-12-06 14:03:06 by 不万能的兔兔
[Gaussian] [已完结][关贴]计算配合物时配体本身的键消失了，怎么办？ (2/273) 张100730227 2013-12-06 2013-12-06 12:53:07 by 张100730227
[Gaussian] [已完结]高斯软件计算了快5个小时都没算出结果，请问是为什么呢？    ( 1 2 ) (18/4758) blacksep 2012-10-06 2013-12-06 11:52:44 by lfw055
[Gaussian] [已完结]Gaussian语句求解释 (1/344) C_X_L 2013-12-06 2013-12-06 09:40:12 by oyljw
[Gaussian] 【讨论】用gaussian进行SCS-mp2计算    ( 1 2 ) (12/1877) piaoma 2010-03-21 2013-12-05 17:54:08 by Dsnow1016
[Gaussian] [已完结]求助，使用Gaussian 怎么计算分子与分子的吸附作用啊？？ (1/849) beihai722 2011-12-19 2013-12-05 15:47:45 by zhou2009
[Gaussian] [已完结]频率计算 (1/331) yoyo103108 2013-12-05 2013-12-05 15:36:08 by 荒野求生
[Gaussian] [已完结]如何算构象的布居分布（Boltzmann）? (3/815) xwnail2003 2013-11-09 2013-12-05 13:22:18 by xwnail2003
[Gaussian] 高斯 gaussian 在 windows7 中充分利用 多核 (19/5633) renht0929 2012-04-23 2013-12-05 11:17:47 by litvenus
[Gaussian] [已完结]报错L502错误怎么改呢？ (4/1270) 1014104472 2013-12-04 2013-12-05 08:44:17 by 1014104472
[Gaussian] [已完结]做高斯计算时物质和计算方法都和文献中一样，为什么结果不一样 (3/1064) biaoxue 2013-03-13 2013-12-05 06:42:20 by liu_fl
[Gaussian] [已完结]同时使用混合基组和势能扫描的语法问题 (1/1104) Eroica3139 2013-12-02 2013-12-05 05:54:32 by Eroica3139
[Gaussian] [已完结]如何使用Gaussian计算磁性 (2/600) cug_zhang 2013-12-02 2013-12-04 19:40:23 by cug_zhang
[Gaussian] [已完结]高斯09计算发射光谱,第七步出错 (1/505) zsyf 2013-12-04 2013-12-04 16:09:25 by zsyf
[Gaussian] [已完结]Gaussian MS计算中四氧化三铁模型的建立 (8/1975) shm190726 2013-12-02 2013-12-03 22:33:49 by jerkwin
[Gaussian] 【求助】如何从polar=optrot计算中读取旋光度啊 (7/1382) njuctchem 2010-04-20 2013-12-03 20:36:21 by libugou
[Gaussian] 求N,O元素的单点能 (1/276) yanglingle 2013-12-03 2013-12-03 14:34:24 by marson
[Gaussian] [已完结]z-matrix 计算HCN居然出错~~ (6/1470) 雪狼乖乖 2013-12-02 2013-12-03 08:19:12 by marson
[Gaussian] [已完结]过渡金属ECP的输入文件的格式 (0/321) wangxuerui 2013-12-02 2013-12-02 21:43:12 by wangxuerui
[Gaussian] [已完结]高斯程序优化运行过程中终止之后续算，为什么总是无限循环无法收敛呢 (7/1934) yurivivi 2013-11-26 2013-12-02 20:13:42 by yurivivi
[Gaussian] [已完结]高斯计算L9999进程结束模块停止了，大侠指教！ (2/774) madelineli 2013-12-02 2013-12-02 20:10:34 by madelineli
[Gaussian] [已完结]固定优化 (1/630) lei234 2013-01-04 2013-12-02 17:50:23 by wpx890210
[Gaussian] [已完结]求助，formchk文件转化出现这样的情况是怎么回事？ (2/319) 1014104472 2013-12-02 2013-12-02 17:40:03 by 1014104472
[Gaussian] [已完结]室温下能垒的计算 (1/2085) yoyo103108 2013-12-02 2013-12-02 16:06:02 by marson
[Gaussian] [已完结][关贴]求大神帮我画一个gama三氧化二铝的高斯结构，好像是六方密堆积的形式。 (0/238) ellenwan 2013-11-26 2013-12-02 09:38:51 by ellenwan
[Gaussian] [关贴]大家计算配合物的时候都会出现什么怪现象？都来说一说，顺便求牛人解答。 (0/316) 张100730227 2013-11-29 2013-12-02 09:38:03 by 张100730227
[Gaussian] [已完结]团簇的幻数和能量的二阶差分的关系 (0/897) 赵奇一 2013-12-01 2013-12-02 09:35:30 by 赵奇一
[Gaussian] [已完结]高斯基组 (0/1019) dazhuanzhuan 2013-11-30 2013-12-02 09:34:22 by dazhuanzhuan
[Gaussian] [已完结][关贴]求：BMC-CCSD 基组 (0/214) wangxu_91 2013-12-02 2013-12-02 09:32:36 by wangxu_91
[Gaussian] [已完结]高斯优化激发态l914错误 (4/2049) 千字文 2013-11-30 2013-12-02 09:18:13 by 千字文
[Gaussian] [已完结]电荷密度 (4/1196) sujialing 2013-11-29 2013-12-02 08:22:55 by sujialing
[Gaussian] [已完结]gaussian计算中，如何使用二氧六环做为溶剂 (3/1177) acdmail1 2013-11-29 2013-12-02 08:12:00 by 何飘同学
[Gaussian] [已完结][关贴]论文计算部分修改    ( 1 2 ) (14/1658) 家强 2013-11-19 2013-12-01 09:33:35 by zindo
[Gaussian] [已完结]关于高斯计算中chk的问题 (2/3198) cczjkd 2013-11-30 2013-11-30 18:33:31 by 枪下游魂
[Gaussian] [已完结]I-的吸收光谱    ( 1 2 ) (11/1230) mengsk 2013-11-25 2013-11-30 18:18:22 by 卡开发发
[Gaussian] [已完结]在linux系统下优化后的chk文件，为啥在guassianview中打不开呢？ (8/1931) madelineli 2013-11-29 2013-11-30 10:25:14 by marson
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