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[热点] 27秋申博自荐 且听风吟时 2026-10-28 刚刚
[Gaussian] [已完结]NBO计算出错 (3/745) duweiyuan 2013-12-09 2013-12-20 15:47:12 by duweiyuan
[ADF/Dal ] [已完结]ADF几何优化错误：GEOMETRY DID NOT CONVERGE (2/1348) 生平6 2012-06-01 2013-12-20 13:11:46 by zhaogaiyun
[Gaussian] [已完结]氧化还原能力    ( 1 2 ) (16/2647) zhangji3013 2013-12-16 2013-12-20 10:13:10 by zhangji3013
[Gaussian] 弱弱问一下，HOMO，LUMO体现的是谁的特性？ (13/2957) hongsemenghuan 2013-12-18 2013-12-20 10:02:41 by hongsemenghuan
[Gaussian] [已完结]gaussian能量震荡的问题    ( 1 2 ) (12/4897) calebby 2013-11-24 2013-12-20 09:20:32 by 四毛@
[Gaussian] 找过渡态时为什么命令语句中有“geometry=connectivity,或nosystem”就不能执行任务？ (4/960) hongsemenghuan 2013-12-19 2013-12-20 08:17:46 by hongsemenghuan
[Gaussian] 这句话怎么翻译啊，看得头大 (2/465) 绍敏郡主 2013-12-19 2013-12-20 00:12:38 by beefly
[Gaussian] [已完结]自定义基组的续算 (1/517) kent1022 2013-12-17 2013-12-19 23:04:03 by cxyuan09
[Gaussian] [已完结]分子优化总是出错，请大家帮忙 (9/3615) chenhua_jsu 2013-12-18 2013-12-19 15:51:45 by fzliyang
[Gaussian] [已完结]急求！修改文章求助 (7/1932) mengxiang9251 2013-11-26 2013-12-19 15:16:04 by mengxiang9251
[其他] [已完结]量子化学题 (0/279) 小春子 2013-12-19 2013-12-19 15:13:33 by 小春子
[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 ) (10/1467) 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 ) (16/1398) zty1112 2013-12-11 2013-12-19 12:54:04 by zty1112
[Gaussian] [已完结]NBO计算l607出错 (6/3412) duweiyuan 2013-01-14 2013-12-19 12:08:57 by qj1989630
[其他] [已完结]求variflex说明书 (1/526) yaoqian0503 2013-12-18 2013-12-19 09:43:02 by arsc
[NBO/AIM] [已完结]CP矫正和BSSE矫正一样吗？ (2/649) 残剑无痕 2013-12-18 2013-12-19 09:35:20 by 残剑无痕
[其他] [已完结]3,3,5,5-联苯四甲酸 (1/479) 2567914251 2013-12-18 2013-12-19 01:07:25 by virtualzx
[文章故事] 无法直视的文章 (9/2251) coolrainbow 2013-12-17 2013-12-18 18:18:06 by hanxuehit
[Gaussian] [已完结]紫外吸收归属说明 (2/1079) 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。。 (2/1079) wangqiao0724 2013-12-16 2013-12-18 08:36:18 by wangqiao0724
[Molpro/ ] [已完结]molpro怎样保存临时文件由于意外断电后的续算 (2/986) kent1022 2013-12-16 2013-12-18 04:04:47 by luqing6879
[Molpro/ ] [已完结]从molpro的输出文件如何判断自旋污染 (3/1355) liuyuan11 2013-12-08 2013-12-18 03:59:12 by luqing6879
[Gaussian] [已完结]量子化学参数△N解释 (4/2181) 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？ (4/792) 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 (1/1676) 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？ (7/1472) 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 ) (10/2634) 萱月琪琪 2013-04-03 2013-12-17 11:06:00 by dreamyeye
[Gaussian] [已完结]多重度出错 (4/1812) 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？ (3/1736) 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 (4/1698) yanhuichi 2013-12-11 2013-12-17 09:03:12 by yanhuichi
[Gaussian] [已完结]dzp 基组    ( 1 2 ) (10/2360) 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？ (4/1525) dragonli 2013-12-16 2013-12-16 21:56:46 by cxyuan09
[Gaussian] [已完结]结构的比较 (7/818) 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 (2/899) 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 (7/3090) 123just 2013-11-13 2013-12-16 16:51:48 by zhou2009
[量化图形 ] [已完结]离子图？ (6/1164) gonglijing 2013-12-16 2013-12-16 15:28:17 by 绍敏郡主
[其他] 机器配置的选择，谢谢各位大神    ( 1 2 3 ) (21/3273) yjcmwgk 2013-12-09 2013-12-16 11:07:30 by shengxiang
[Gaussian] [已完结]Nstep由什么决定？ (1/1128) 春华秋实2020 2013-12-15 2013-12-16 10:46:13 by hairan
[Linux应 ] [已完结]把MS里任务remove了,但是工作站还在算，怎么终止工作站上的任务 (1/1167) jiyunf 2013-12-16 2013-12-16 09:45:52 by lkui486
[Gaussian] [已完结]高斯优化 要求有温度设置 (6/3352) 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 (1/1614) Leliel 2013-04-02 2013-12-16 07:32:04 by 孟娜娜
[量化图形 ] [已完结]悬赏，作图求助 (2/758) wuzhongli 2013-11-18 2013-12-15 23:17:28 by aristarchus
[Gaussian] [已完结]gaussrate输出错误 (2/580) PBHU 2011-10-17 2013-12-15 19:09:49 by wblwenku153
[量化新手 ] [已完结]求助CHEM3D软件安装 (2/639) tsljs 2013-12-12 2013-12-15 14:31:19 by ycjvsycj1
[Molpro/ ] [已完结]molpro说明书的例子运行不了？？ (4/2363) ilxmc 2012-03-23 2013-12-15 13:56:34 by yw_fish
[量化图形 ] [已完结]求该结构在GaussView中的结构图 (1/515) litvenus 2013-12-14 2013-12-14 20:02:16 by czyzsu
[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？ (3/1259) traoxin 2013-12-14 2013-12-14 15:59:25 by lkui486
[量化新手 ] [已完结]请教哪里可以查到硅原子2p轨道的能量？最好有英文文献出处 (1/370) 独唱团 2013-12-13 2013-12-14 12:06:05 by 独唱团
[量化图形 ] [已完结][关贴]如何用guass在HF/6-31G* 模型水平上进行优化 (2/1423) caochen 2013-12-14 2013-12-14 10:50:51 by fubest
[Gaussian] [已完结]是否可以不用freq算零点能    ( 1 2 ) (14/2145) 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 (6/3748) 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 (2/1025) 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 (2/1043) ouowen 2013-12-12 2013-12-13 12:26:47 by ouowen
[Gaussian] [已完结]Gaussian电子光谱的计算 (5/1781) 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 (4/914) 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 ) (12/1883) 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. (2/979) 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 ) (12/3564) zhangtianyun 2011-05-18 2013-12-12 17:07:41 by ouowen
[量化图形 ] [已完结]请问用gview如何画静电势的等值面图啊？ (4/1331) 绍敏郡主 2013-11-27 2013-12-12 15:46:30 by wqltting
[Gaussian] [已完结]提交的任务自动消失 (9/1461) 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 ) (12/3412) alexwpch 2013-12-04 2013-12-11 16:08:41 by weiyin1977
[Multiwfn] 请问windows下Multiwfn默认的使用内存是多大？ (2/697) 绍敏郡主 2013-12-11 2013-12-11 14:12:47 by 绍敏郡主
[Gaussian] [已完结]高斯优化正常结束后能量不同 (2/1009) 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 (0/295) yanhuichi 2013-12-11 2013-12-11 09:19:11 by yanhuichi
[Gaussian] [已完结]gen混合基组 的编写 (6/1506) 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 (2/506) 量子力学abc 2013-12-10 2013-12-11 01:39:16 by zhangmt
[Molpro/ ] 【求助】CASSCF优化出错求助 (3/1229) major016 2010-10-15 2013-12-10 22:55:34 by luqing6879
[Linux应 ] [已完结]怎样在linux系统上提交高斯的输入文件，运算已经查看输出文件 (3/3209) wangdong1006 2013-12-10 2013-12-10 17:45:56 by lkui486
[Gaussian] 请问 (0/202) 绍敏郡主 2013-12-10 2013-12-10 11:25:19 by 绍敏郡主
[量化新手 ] 发射与荧光光谱 (5/860) 525482838 2013-11-20 2013-12-10 11:15:00 by ZJboy
[Gaussian] [已完结]wb97计算方法 (6/2516) 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 (2/1132) C_X_L 2013-12-08 2013-12-10 09:43:55 by 枪下游魂
[量化新手 ] [已完结]在方法中直接使用G3关键词算出的结果与用G3组合方法计算的结果有什么区别 (8/1688) hp713747 2013-12-05 2013-12-09 20:20:27 by hp713747
[Gaussian] [已完结]帮忙给看看这是什么错误，怎么改呢？谢谢~ (8/1921) 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 (1/625) 跃龙门的鱼 2013-12-05 2013-12-09 15:25:41 by wanguangli
[其他] [已完结]我想知道：离域能与定域能的计算 (0/6627) y118135 2013-12-06 2013-12-09 15:03:27 by y118135
[量化新手 ] [已完结]Pd配合物优化报I502错误 (8/1475) wsygzyx 2013-12-08 2013-12-09 12:59:55 by wsygzyx
[Gaussian] [已完结]Gauss S1态计算一揽子问题——大神 求帮助啊 (9/2420) 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 (5/1950) 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 (3/1112) 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 (3/845) 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？ (8/6183) 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 (4/1103) 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 (1/506) 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 (3/687) fanqibing789 2013-09-26 2013-12-08 18:13:25 by 四毛@
[其他] [已完结]求助关于硝基苯及苯乙烯或者硝基苯乙烯分子电子结构计算方面的文献 (9/2087) 1028942887 2013-12-08 2013-12-08 17:20:02 by 1028942887
[Gaussian] [已完结]运用Gaussian时出现的问题急需解答 (7/2013) 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？ (1/499) 绍敏郡主 2013-12-08 2013-12-08 14:45:25 by virtualzx
[其他] 用MS模拟的ELF图数据文件后缀elf如何读出 (0/1176) rbzhao 2013-12-08 2013-12-08 13:26:29 by rbzhao
[量化图形 ] [已完结]距离问题 (8/1386) 李晓绒 2013-12-05 2013-12-08 10:20:04 by 李晓绒
[Gaussian] [求助]有关自订泛函中HF的成份 (2/971) 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 (3/1649) 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 (7/2521) 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 (2/986) 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？ (4/1100) 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 (3/1615) ghostcpy 2013-12-06 2013-12-07 15:44:39 by ghostcpy
[量化图形 ] gaussview保存gjf出错 (5/1996) kesh_song 2013-12-04 2013-12-07 15:40:30 by changhui1986
[Gaussian] [已完结]对Gaussian教程的一点疑惑 (5/1647) 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 (8/1603) 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 ) (10/2138) C_X_L 2013-12-01 2013-12-07 00:03:19 by fhh2626
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