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[热点] 酰胺脱乙酰基 chibby 2026-02-09 刚刚
[Gaussian] 【求助】diagonal matrix和vibrational eigenvector做优化频率计算可以得到此结果吗？ (0/152) 阿泰斯特 2011-03-15 2011-03-15 21:34:47 by 阿泰斯特
[Gaussian] 【求助】IRC restart结果高斯view打不开？？？？ (0/949) smartly 2011-03-15 2011-03-15 19:52:59 by smartly
[Gaussian] 【求助】量化计算分子轨道总能量怎么计算？ (0/377) 觅蝶 2011-03-15 2011-03-15 18:14:45 by 觅蝶
[Gaussian] 【求助】密度泛函理论在多联吡啶钌配合物方面的研究 (2/332) 风雪江山乱 2011-03-15 2011-03-15 17:21:07 by fegg75O2
[Gaussian] 【求助】大分子体系的选择或者验证 (0/270) tangbaowei 2011-03-15 2011-03-15 11:37:11 by tangbaowei
[Gaussian] 【求助】高斯中的pcm 模型问题 (2/1403) penghcp 2008-12-17 2011-03-15 09:54:17 by xingyexue
[Gaussian] 【求助】请问IRC能用PCM吗？ (0/193) zhengpc3505 2011-03-15 2011-03-15 00:01:21 by zhengpc3505
[Gaussian] 【求助】态密度 (1/898) zml2009 2011-03-14 2011-03-14 13:16:32 by jiewei
[Gaussian] 【求助】《Exploring Chemistry with Electronic Structure Methods》的PDF版本 (3/1555) 0011608 2009-09-30 2011-03-14 12:32:34 by 小小笑
[Gaussian] 【求助】请问 MEP 在量化画图中 是什么啊？ (2/422) chuchu6816 2011-03-11 2011-03-14 10:57:45 by chuchu6816
[Gaussian] 【求助】求助 (0/197) happy111839 2011-03-14 2011-03-14 07:48:49 by happy111839
[Gaussian] 【求助】关于投稿 cpl (1/576) hexinchem 2011-03-08 2011-03-13 22:36:15 by xuhu_11
[Gaussian] 【求助】高斯计算磁性 (1/1297) lingznpmg 2011-03-10 2011-03-13 21:35:52 by zml2009
[Gaussian] 【求助】求一篇Kamlet 的问章 (0/173) survivor9099 2011-03-13 2011-03-13 18:24:16 by survivor9099
[Gaussian] 【求助】高斯输入文件（计算方法）的英文描述 (1/597) aywater 2011-03-12 2011-03-12 22:17:28 by qlihytc
[Gaussian] 【讨论】这简直是爆炸反应啊（TNT算毛毛啊），高斯怎能这样优化，有图有真相 (8/2159) penghcp 2011-03-11 2011-03-12 19:43:00 by penghcp
[Gaussian] 【求助】用QST2算总是算到反应物，怎么办？ (2/412) dx357 2011-03-11 2011-03-12 19:36:41 by dx357
[Gaussian] 【求助】GAUSSIAN03W SCAN (4/552) XYLF 2011-03-12 2011-03-12 19:31:50 by XYLF
[Gaussian] 【求助】【求助】赝势基组输出各部分的含义？ (2/404) spring965 2010-12-17 2011-03-12 18:22:39 by eagle360
[Gaussian] 【求助】关于自旋 (1/395) 贾贾 2009-03-22 2011-03-12 16:13:13 by zml2009
[Gaussian] 【求助】求gaussion软件 急急急急！ (5/663) 王李平 2011-03-09 2011-03-12 15:38:13 by 倚天舰
[Gaussian] 【讨论】乙烯的激发光谱计算 (评阅+10) (6/949) ZJboy 2011-01-31 2011-03-12 14:01:40 by ZJboy
[Gaussian] 【求助】请教各位一下，Gaussian03可以用G2进行频率计算吗？ (7/878) zhx2134 2011-03-08 2011-03-12 10:26:07 by zhx2134
[Gaussian] 【求助】g03能算配合物的磁性吗？ (4/965) xxjnl 2010-12-24 2011-03-12 09:47:52 by lingznpmg
[Gaussian] 【求助】人工设定配合物中金属原子自旋态进行结构优化结算 (6/1198) tsihu 2011-03-10 2011-03-12 09:42:59 by lingznpmg
[Gaussian] 【求助】gaussian09 l502出错，求助！ (2/1841) lsq_phi 2011-03-11 2011-03-11 16:01:24 by 裴景颢
[Gaussian] 【求助】输出文件 (6/674) liuxiaomai 2011-03-08 2011-03-11 10:40:34 by sangym
[Gaussian] 【求助】求助高手，计算离子化合物密度的问题 (0/417) survivor9099 2011-03-09 2011-03-09 21:23:04 by survivor9099
[Gaussian] 【求助】Gaussian计算IRC程序不停止了，总是循环计算 (6/1614) chenmisc 2011-03-09 2011-03-09 16:38:59 by chenmisc
[Gaussian] 【求助】荧光发射光谱数据分析的疑问 (3/794) dgcrcat 2011-03-08 2011-03-08 18:07:54 by jiewei
[Gaussian] 【求助】自由基优化问题 (7/706) lijie110 2011-03-07 2011-03-08 15:24:57 by liuxiaomai
[Gaussian] 【求助】求论文《應用第一原理密度泛函理論研究鍍在過渡金屬上的單層石墨烯的能帶結構 (4/1719) daybreak916 2011-03-05 2011-03-08 09:02:21 by 奔鲨
[Gaussian] 【求助】很为难，热心的朋友能指点一下吗？谢谢了！ (6/1340) jmlong 2011-03-05 2011-03-07 23:09:15 by beefly
[Gaussian] 【求助】g09总是把分子优化散掉    ( 1 2 ) (11/1186) 569480531 2011-03-04 2011-03-07 17:14:15 by 569480531
[Gaussian] 【讨论】磁相互作用 (4/345) 4010808 2011-03-06 2011-03-07 13:30:05 by gongdaliao
[Gaussian] 【求助】（新手弱弱问）（g09）优化结构时柔性侧链变形 (2/375) songk1125 2011-03-07 2011-03-07 12:26:55 by qzhaosdu
[Gaussian] 【求助】请教一个偶极矩的问题 (1/469) qzhaosdu 2011-03-06 2011-03-06 23:37:41 by sobereva
[Gaussian] 【讨论】高斯 和gamess 中的DFT之间有区别么？ (6/1688) xuefangyu09 2011-03-04 2011-03-06 14:45:04 by xiaoboy185
[Gaussian] 【求助】关于审稿时间 (9/788) hexinchem 2011-02-27 2011-03-05 19:24:55 by hexinchem
[Gaussian] 【求助】坐标导出问题 (3/556) fengshiquan 2011-02-28 2011-03-05 16:55:08 by fengshiquan
[Gaussian] 【求助】频率分析中的thermal correction的一个疑问 (0/227) zcntydyd 2011-03-05 2011-03-05 10:55:38 by zcntydyd
[Gaussian] 【求助】优化 (1/246) 4010808 2011-03-04 2011-03-05 08:54:50 by mchen10
[Gaussian] 【求助】能量计算 (0/280) 小白如水 2011-03-04 2011-03-04 20:58:06 by 小白如水
[Gaussian] 【讨论】【小卒相关】电子密度图的画法 (0/421) ZJboy 2011-03-04 2011-03-04 20:39:22 by ZJboy
[Gaussian] 【求助】linux下做频率计算报错，好像是内存问题。。    ( 1 2 ) (10/1969) 小白如水 2011-02-27 2011-03-04 15:50:45 by auybv
[Gaussian] 【求助】帮忙看看 为什么用高斯计算不了 (1/505) ww1987 2011-03-04 2011-03-04 15:40:11 by springxa
[Gaussian] 【求助】确定杂环型心或质心的问题 (2/246) kingleaves 2011-03-02 2011-03-04 15:29:16 by kingleaves
[Gaussian] 【求助】频率计算出错 (2/486) 小白如水 2011-03-03 2011-03-04 13:03:05 by 小白如水
[Gaussian] 【求助】用gaussian算出的分子 熵的单位是什么 (1/308) a-b-c 2011-03-04 2011-03-04 10:36:58 by heyo_123
[Gaussian] 【求助】1002错误 (4/977) hustyh0801 2011-03-02 2011-03-04 08:53:13 by hustyh0801
[Gaussian] 【求助】请各位大虾帮忙~ (1/289) kukumaluca 2011-03-03 2011-03-03 23:31:24 by mchen10
[Gaussian] 【求助】求助；程序停在L1110 (9/2376) smalldog 2009-07-27 2011-03-03 22:33:11 by 求学之子
[Gaussian] 【求助】求问高斯校正~~~~具体应该怎么做 BSSE (2/680) taliayoung 2011-03-02 2011-03-03 10:51:09 by taliayoung
[Gaussian] 【求助】TDDFT计算结果 (5/691) onion007 2011-02-28 2011-03-03 08:35:56 by cysqxr
[Gaussian] 【求助】高斯09优化激发态几何后算频率出错。求教改正方案。 (4/1389) zky322003 2011-02-26 2011-03-03 08:01:53 by jjww0001
[Gaussian] 【求助】含铝l原子的体系需要用赝势机组吗 (3/753) phoenixrxh 2011-03-02 2011-03-02 22:30:30 by beefly
[Gaussian] [关贴]【求助】高斯计算吸收---不收敛 (2/1229) 阳光向上666 2011-03-02 2011-03-02 20:40:56 by 狼外婆
[Gaussian] 【求助】弱问g03进行能量计算 (3/463) 小白如水 2011-03-01 2011-03-02 11:12:47 by 小白如水
[Gaussian] 【求助】求助 审稿意见 (1/282) huixia2010 2011-03-02 2011-03-02 10:41:30 by 鱼妃
[Gaussian] 【求助】请教一个关于过渡态做IRC向前向后的问题 (3/1040) wcszbd2008 2011-02-23 2011-03-01 22:50:58 by dreamyeye
[Gaussian] 【讨论】两个同分异构体，能量差433.502kcal/mol合理吗 (11/2243) crystalzjy 2011-02-28 2011-03-01 16:43:34 by kekexili_08
[Gaussian] 【求助】如何自订优化收敛值的门槛 (0/285) chunchi77726 2011-03-01 2011-03-01 15:26:46 by chunchi77726
[Gaussian] 【求助】用于运行GAUSSIAN的电脑配置，请行家指正 (3/625) orangedp6597 2011-02-28 2011-03-01 14:29:33 by abbott
[Gaussian] 【讨论】大家不知是否有早期的Gaussian sourcecode 越早越好 (0/225) zhengpc3505 2011-03-01 2011-03-01 11:17:16 by zhengpc3505
[Gaussian] 【求助】AIM softnesses (SAIM)和 Fukui Indices (fi)是怎么算出来的 (2/470) 569480531 2011-02-28 2011-03-01 10:18:14 by 569480531
[Gaussian] 【求助】B3LYP/DZP怎么写输入文件啊 (2/1150) crystalzjy 2011-02-28 2011-03-01 09:22:06 by 冬天里的骄阳
[Gaussian] 【讨论】请问现在有自己写量化代码的虫子吗？ (4/849) zhengpc3505 2011-02-28 2011-03-01 07:45:08 by coolrainbow
[Gaussian] 【求助】ONIOM输出中的电荷转移 (0/277) huying15 2011-02-28 2011-02-28 23:02:21 by huying15
[Gaussian] 【求助】CASSCF优化离子不收敛，有什么解决的好办法？ (6/1096) chish0000 2011-02-24 2011-02-28 22:37:32 by wwjm0571
[Gaussian] 【求助】用高斯优化结构 (6/1120) lqj111 2011-02-28 2011-02-28 21:17:18 by 求学之子
[Gaussian] 【求助】怎么在GV3.0下修改原子坐标 (1/384) 小白如水 2011-02-28 2011-02-28 18:43:35 by daiyulan85
[Gaussian] 【讨论】Freq中的收敛问题 (2/406) hustyh0801 2011-02-27 2011-02-28 16:41:46 by aidonkey
[Gaussian] [关贴]【求助】消除虚频的问题 (2/420) 小白如水 2011-02-27 2011-02-28 09:43:57 by 小白如水
[Gaussian] 【求助】SBA-15的在MS中的晶型？以及排序的位？最好有坐标 (0/265) meteoric30 2011-02-28 2011-02-28 09:02:45 by meteoric30
[Gaussian] 【求助】高斯 水溶性 (2/319) zml2009 2011-02-26 2011-02-28 08:55:41 by zml2009
[Gaussian] 【求助】请高手指点 由输出结果中的这些信息如何判断调用了那些模块 (3/329) aimonkey 2011-02-27 2011-02-27 20:37:20 by aimonkey
[Gaussian] 【求助】请问：溶剂化效应计算时 有必要写freq吗？谢谢~ (4/996) ludeng 2011-02-25 2011-02-27 15:04:57 by ludeng
[Gaussian] 【求助】HF (2/339) jimuwei 2011-02-25 2011-02-27 12:03:32 by qlihytc
[Gaussian] 【求助】cis计算激发态f全为零 (2/433) kaka0425 2011-02-25 2011-02-26 14:04:14 by kaka0425
[Gaussian] [关贴]【求助】GAUSSIAN计算自行中断 (4/936) xmzhong 2011-02-19 2011-02-26 12:22:01 by boylc789
[Gaussian] 【讨论】气态和溶剂计算 (5/690) 569480531 2011-02-25 2011-02-26 12:13:35 by qlihytc
[Gaussian] 【求助】文献中关于使用LanL2DZ的疑问 (4/1063) 星云4 2011-02-25 2011-02-26 12:00:29 by sculhf
[Gaussian] 【求助】高斯TDDFT等可以计算激发态电子和振动耦合能级对发射光谱的贡献吗？ (0/673) zky322003 2011-02-25 2011-02-25 23:29:51 by zky322003
[Gaussian] 【讨论】计算两物质间稳定结构时出现虚频 (5/774) 小白如水 2011-02-23 2011-02-25 20:22:46 by lingznpmg
[Gaussian] 【求助】酸酐中间氧的波函数 (0/207) wangxp-200806 2011-02-25 2011-02-25 15:23:10 by wangxp-200806
[Gaussian] 【求助】能否用高斯预测分子轨道？ (1/399) rvnc 2011-02-25 2011-02-25 12:58:34 by abbott
[Gaussian] 【求助】求助linux系统下gaussian94软件中自带的test（explore）文件！ (2/436) xiaoxudoo 2011-02-23 2011-02-25 11:00:50 by xiaoxudoo
[Gaussian] 【求助】求大家帮我看看审稿人让我算的的是什么性质. (6/1359) zky322003 2011-02-24 2011-02-25 10:36:37 by qzhaosdu
[Gaussian] 【求助】做结构优化时必须要达到4个YES才最好么？ (2/525) 小白如水 2011-02-24 2011-02-25 09:58:04 by 小白如水
[Gaussian] 【求助】TD可以继续算么？ (0/188) bjwang 2011-02-25 2011-02-25 09:21:49 by bjwang
[Gaussian] 【求助】AOMix (0/324) 冰bingice 2011-02-24 2011-02-24 20:53:31 by 冰bingice
[Gaussian] 【求助】HF方法优化配合物结构无法收敛 (3/1007) kaka0425 2011-02-24 2011-02-24 18:23:36 by jjww0001
[Gaussian] 【讨论】负的激发能 (4/417) 4010808 2011-02-23 2011-02-24 16:40:23 by 4010808
[Gaussian] 【求助】高斯结果正确吗？ (7/912) liuxianlv 2011-02-23 2011-02-24 15:06:49 by xj544
[Gaussian] 【求助】化合物能量最小化计算问题 (0/1332) zhenguo86 2011-02-24 2011-02-24 15:01:44 by zhenguo86
[Gaussian] 【求助】L301错误!快折腾疯了 (5/1519) z6242948 2009-11-11 2011-02-24 14:12:16 by qzhaosdu
[Gaussian] 【求助】关于反铁磁态的自旋污染的判断问题 (2/428) huangshp 2011-02-23 2011-02-24 13:34:58 by mchen10
[Gaussian] 【求助】mpwb95优化时能量不断升高 (1/335) phoenixrxh 2011-02-24 2011-02-24 13:13:03 by beefly
[Gaussian] 【讨论】TDDFT能算双激发吗？关键词是什么？ (2/458) yangzhaodi1978 2011-02-23 2011-02-24 08:52:49 by coolrainbow
[Gaussian] 【求助】Gauss计算NBO产生的.47文件用何种软件打开 (1/400) kathy2008 2011-02-23 2011-02-23 13:27:43 by qlihytc
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