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[热点] 售SCI一区文章，我:8 O5 51O 54,科目齐全 2h7du0nuhk 2026-02-07 刚刚
[Gaussian] [已完结]Molecular orbitals and Mulliken-type population analyses of HOMOs and LUMOs (0/343) swollow321 2012-04-08 2012-04-08 11:39:59 by swollow321
[Gaussian] [已完结]算出的结合能太大 (0/289) wynli 2012-04-08 2012-04-08 10:40:21 by wynli
[Gaussian] 看看 我的文件计算静电势错在哪了 (6/764) jingetiema61 2012-04-06 2012-04-07 16:51:25 by jingetiema61
[Gaussian] [已完结]IRC计算方向的问题    ( 1 2 ) (12/2121) ldzh0531 2012-04-05 2012-04-07 12:47:55 by lixiaocat
[Gaussian] [已完结]请问LSDA和B3PW91的区别 (0/361) Captain-Jack 2012-04-06 2012-04-07 10:39:48 by Captain-Jack
[Gaussian] 【求助】过渡态能量竟然比反应物和产物还低 (9/2806) 569480531 2010-04-30 2012-04-07 09:51:01 by lixiaocat
[Gaussian] [已完结]可逆变化与out文件中吉布斯自由能的问题 (7/1208) ldzh0531 2012-03-31 2012-04-06 19:27:17 by ldzh0531
[Gaussian] [已完结]修改环境变量问题 (3/1974) leospindrift 2012-04-05 2012-04-06 17:27:49 by ohnesie
[Gaussian] [已完结]g03 or g09 临时文件存放问题 (7/2323) sunmuer 2012-04-05 2012-04-06 12:47:39 by bluewhale
[Gaussian] [已完结]计算bomd总是出错 (1/409) lipeng87 2012-04-06 2012-04-06 12:11:18 by 冬天里的骄阳
[Gaussian] [已完结]考虑溶剂效应下，如何计算两分子间的作用能 (3/1347) Illusionist 2012-03-31 2012-04-06 09:15:58 by 不喜欢豆芽
[Gaussian] [已完结]请问怎么用gaussionview画表面有起伏的石墨烯？ (0/949) 战立堂 2012-04-05 2012-04-05 19:24:33 by 战立堂
[Gaussian] 如何分析自然原子电荷 (2/870) jingetiema61 2012-04-04 2012-04-05 16:57:51 by jingetiema61
[Gaussian] [已完结][关贴]如何用G2(ECP)计算含碘化合物（CH3IO2）的生成焓 (0/537) phoeby_ice 2012-04-05 2012-04-05 15:55:49 by phoeby_ice
[Gaussian] [已完结]关于冻结原子优化后解冻的问题 (4/936) ldzh0531 2012-03-31 2012-04-05 12:31:03 by ldzh0531
[Gaussian] [已完结]用CCSD（T）/6-311++g（d，p）算能量出错 (8/1481) huosuhong 2012-04-02 2012-04-05 09:57:47 by zhou2009
[Gaussian] [已完结]对分子基团距离scan (4/547) luojin7653 2012-04-03 2012-04-04 23:05:54 by ldzh0531
[Gaussian] [已完结][关贴]broken symmetry DFT 方法计算singlet biradical的能量 (2/451) zhangji3013 2012-04-02 2012-04-04 22:54:34 by zhangji3013
[Gaussian] [已完结]密度泛函方法 (1/662) happy111839 2012-04-04 2012-04-04 16:44:39 by gmy1990
[Gaussian] Gaussian培训中心——开课啦 (6/1721) annie720 2012-03-22 2012-04-04 15:54:03 by annie720
[Gaussian] 关于计算前线轨道能量 计算 (2/1359) jingetiema61 2012-04-03 2012-04-04 00:41:24 by jingetiema61
[Gaussian] 502错误怎么解决？ (2/500) lei234 2012-04-01 2012-04-02 10:22:00 by lei234
[Gaussian] [已完结]linux gaussian计算 怎么限制cpu 不让它100%阿 (6/1868) nyzhaoyin 2012-01-02 2012-04-02 06:20:17 by huweny87
[Gaussian] [已完结]多参考态能量计算 (1/646) tuzi198711 2012-04-01 2012-04-01 17:52:39 by pwzhou
[Gaussian] [已完结]寻找过渡态时得到的虚频大小关系 (7/2354) ldzh0531 2012-03-30 2012-04-01 16:42:23 by aioria
[Gaussian] [已完结]Error Message:Link not suspended (0/380) sesy 2012-04-01 2012-04-01 14:48:23 by sesy
[Gaussian] [已完结]Gaussian计算结果能量的处理 (5/2373) hyshun7017 2012-03-29 2012-04-01 09:41:33 by xchem6628
[Gaussian] [已完结]请教一个问题，优化结构键长过长怎么解决 (5/2096) zhaoyxcas 2012-03-30 2012-04-01 09:41:23 by zhaoyxcas
[Gaussian] [已完结]重金求助：关于一阶超极化率的坐标 (1/286) jayen3916 2012-03-31 2012-04-01 08:46:54 by liufei841219
[Gaussian] [已完结]结构优化 (2/474) xihuanhuan 2012-03-31 2012-03-31 21:48:13 by ldzh0531
[Gaussian] [已完结]吸收光谱模拟与实验不符，大侠们帮忙分析下！ (4/1867) lltyy 2012-03-31 2012-03-31 21:44:42 by lltyy
[Gaussian] [已完结]高斯09w做过渡金属模拟，请教出现的L103错误如何解决，断电中断后这样处理对不对 (3/1866) wxw0708 2012-03-30 2012-03-31 21:18:30 by yanrding
[Gaussian] [已完结]Gaussian对晶体建模，关键字问题 (0/333) DHY19860208 2012-03-31 2012-03-31 16:56:29 by DHY19860208
[Gaussian] [已完结][关贴]oniom 分层 (0/777) 不喜欢豆芽 2012-03-31 2012-03-31 14:27:10 by 不喜欢豆芽
[Gaussian] 请教详解B3LYP和MP2 (3/1187) lei234 2012-03-31 2012-03-31 11:11:37 by yalefield
[Gaussian] [已完结]跑irc出错，问题请教 (0/485) 1234bubble 2012-03-31 2012-03-31 10:54:12 by 1234bubble
[Gaussian] [已完结]GAUSSIAN的输入文件问题    ( 1 2 ) (16/1806) ludeng8710 2012-03-08 2012-03-31 09:36:41 by ludeng8710
[Gaussian] [已完结]收敛 (2/499) knesy 2012-03-30 2012-03-31 08:33:00 by knesy
[Gaussian] MD模拟图求解释 (6/1136) anna-80 2012-03-30 2012-03-30 23:59:01 by mchen10
[Gaussian] [已完结]求助呀！！！！！！！！兄弟姐妹们！！！！ (2/362) qd3627665 2012-03-30 2012-03-30 20:47:49 by qd3627665
[Gaussian] [已完结]gaussian 是如何进行部分优化的？ (5/1981) abdoman 2012-03-30 2012-03-30 16:04:48 by abdoman
[Gaussian] 【求助】键长键角等固定后的优化..悬赏30...【已经解决～感谢～】 (22/4270) 亍寞 2011-03-11 2012-03-30 15:55:27 by ldzh0531
[Gaussian] [已完结]新手求助几篇关于用Gaussian处理，求活化能，推测反应温度的文献~ (0/322) 119243775 2012-03-29 2012-03-30 12:27:03 by 119243775
[Gaussian] [已完结]请问如何用Gaussian计算燃烧基元反应C4H9OH+OH=Radicals+H2O的A, n 和Ea啊？ (0/424) guxiaolei0 2012-03-30 2012-03-30 12:26:47 by guxiaolei0
[Gaussian] gaussian Error termination via Lnk1e in /opt/gaussian/g09/l1002.exe (5/2342) chunchi77726 2012-03-27 2012-03-29 17:02:36 by chunchi77726
[Gaussian] [已完结]guassian 优化结构出错求助 (2/1264) mangocpc 2012-03-29 2012-03-29 14:27:11 by mangocpc
[Gaussian] [已完结]基组问题，如何在gaussian09中实现7s4p2d1f基组 (0/244) lion0528 2012-03-28 2012-03-29 09:49:07 by lion0528
[Gaussian] [已完结][关贴]高斯算紫外误差很大，咋办？    ( 1 2 ) (14/2326) 604758762 2012-03-27 2012-03-29 08:10:37 by 604758762
[Gaussian] [已完结][关贴]关于IRC路径跟踪的问题 (6/1686) wyhzj1987 2012-03-25 2012-03-28 20:58:53 by xk6891
[Gaussian] [已完结]求问用cubegen生成Laplacian电荷密度图的语句 (2/348) LinaInverse 2012-03-27 2012-03-28 20:00:07 by LinaInverse
[Gaussian] [已完结]各位大侠，我可以优化结构，但只要一计算频率就出现下面的问题？ (4/1408) woxiangfei 2012-03-27 2012-03-28 18:39:38 by woxiangfei
[Gaussian] [已完结][关贴]G09用cam-b3lyp算极化率出错，拜求大侠指点 (7/1017) 伟明 2012-03-27 2012-03-28 17:48:33 by 伟明
[Gaussian] [已完结]gaussian计算 (4/2483) dengjiaoss 2012-03-26 2012-03-28 15:03:43 by damihu2011
[Gaussian] [已完结][关贴]新手小弟关于计算化学能问题~真心求教    ( 1 2 ) (12/1139) 119243775 2012-03-26 2012-03-28 13:18:38 by lishijunzong
[Gaussian] [已完结][关贴]反应物是一个中心分子与一个氢自由基，能量低于过渡态 (1/388) ghyyhl 2012-03-28 2012-03-28 12:04:42 by ldzh0531
[Gaussian] [已完结]gaussian 03 优化 硫醚 (7/963) lxhlxh052c 2012-03-27 2012-03-28 11:58:19 by hustyh0801
[Gaussian] [已完结]gaussian算能量 (1/372) meizidoule 2012-03-27 2012-03-28 10:31:16 by 思雨G十年
[Gaussian] Gaussian 输入出错！ (4/1046) 小虫迷 2012-03-27 2012-03-27 19:04:01 by 小虫迷
[Gaussian] [已完结]请教CPHF failed to converge in LinEq2.怎么解决？ (0/1442) Andsharia 2012-03-27 2012-03-27 16:29:22 by 赵红霞
[Gaussian] [已完结]如何确定反应中间体    ( 1 2 ) (15/3075) dx357 2011-05-05 2012-03-27 14:29:32 by lzhw36320
[Gaussian] [已完结]怎样用gaussview画nbo轨道图 (0/1458) vikkihe 2012-03-27 2012-03-27 11:23:05 by vikkihe
[Gaussian] [已完结]DZP基组求助 (1/866) lqcata 2012-03-26 2012-03-27 09:36:21 by 求学之子
[Gaussian] [已完结]过渡态的寻找 (8/2171) dxjdmy 2012-03-25 2012-03-27 08:09:41 by 肖潇
[Gaussian] [已完结]高斯固体基组 (2/232) lei234 2012-03-26 2012-03-26 20:20:21 by ldzh0531
[Gaussian] [已完结]旋转势垒的计算 (5/1377) ldzh0531 2011-12-29 2012-03-26 18:39:34 by yan824
[Gaussian] [已完结]电子云分布图 (1/2777) aggie.chen 2012-03-26 2012-03-26 15:00:02 by leephy
[Gaussian] [已完结][关贴]请教一下，G3和CCSD(T)那种方法好 (5/907) fmqlove 2012-03-25 2012-03-26 12:35:58 by fmqlove
[Gaussian] 【求助】GAUSSIAN出错 (3/933) qijihaiyu 2010-10-11 2012-03-26 12:03:45 by leephy
[Gaussian] [已完结]BSSE矫正问题 (2/668) herarysara 2012-03-25 2012-03-26 08:27:27 by herarysara
[Gaussian] dipole moment derivative 怎麼計算 (1/788) chunchi77726 2011-07-13 2012-03-25 20:32:33 by rhxx
[Gaussian] [已完结]UV-vis excitation energy (3/1485) dgcrcat 2012-03-25 2012-03-25 14:06:17 by gmy1990
[Gaussian] [已完结]TD ADD=10 吸收光谱加态计算 (1/275) 醒目苹果倪1707 2012-03-24 2012-03-25 10:12:19 by 070241078
[Gaussian] [已完结]IRC问题 (6/702) dxjdmy 2012-03-17 2012-03-25 09:37:10 by dxjdmy
[Gaussian] [已完结]G09中计算AIM计算过渡金属原子和氢原子间作用的问题 (7/2480) pleasant1789 2011-12-16 2012-03-25 09:22:37 by knesy
[Gaussian] 【经验】新手入g03w/g09w一句话经验-2011.11.1 (评阅+1) (9/1184) 星云4 2011-01-11 2012-03-25 07:30:35 by kaoyangentle
[Gaussian] [已完结]急！！！做溶剂效应一直出错，为什么？哪里错了，不懂啊？？？ (1/427) meizidoule 2012-03-24 2012-03-24 23:56:44 by scottfreedom
[Gaussian] [已完结]Gaussian进行燃料电池的电极材料模拟 (0/298) 2311248tfw 2012-03-23 2012-03-24 19:33:04 by 2311248tfw
[Gaussian] 由晶体的CIF文件，我想用高斯做优化，大家能说说怎么做高斯的输入文件吗？ (3/2391) yhaih52 2012-03-22 2012-03-24 17:01:23 by 老大3038
[Gaussian] [已完结]求教这两种方法算出的T1态结构有什么区别 (5/1145) 雨晨田木 2012-03-19 2012-03-24 11:04:46 by 醒目苹果倪1707
[Gaussian] [已完结][关贴]闭壳层体系激发态的计算与实验吸收波长的对比 (1/379) wjwang123 2012-03-23 2012-03-24 10:59:41 by 醒目苹果倪1707
[Gaussian] [已完结]No file to extend for IUnit= 1 -- out of disk space. (1/431) woxiangfei 2012-03-23 2012-03-23 13:30:48 by woxiangfei
[Gaussian] 【讨论】菜鸟提问：量化计算和分子模拟的关系    ( 1 2 ) (11/2326) sunzhiguo 2010-05-17 2012-03-23 00:30:27 by agent99
[Gaussian] [已完结]linux 下gaussian计算出错，求高手们指点下 (1/686) mangocpc 2012-03-22 2012-03-22 22:33:14 by bay__gulf
[Gaussian] [已完结]GaussView 4.1.2里怎么看不到结果啊，像振动、拉曼光谱之类的？ (0/489) s585 2012-03-22 2012-03-22 18:40:20 by s585
[Gaussian] [已完结][关贴]过渡态能量反而比两个反应物的能量加和还要低？求教！ (6/1250) ludeng8710 2012-03-21 2012-03-22 18:36:27 by viger87
[Gaussian] [已完结]请教分子中negative charge的计算 (3/1028) 唯以不永伤 2012-03-21 2012-03-22 18:34:49 by xuhu_11
[Gaussian] [已完结][关贴]求助，帮忙计算一下 (评阅+10) (4/1208) phoeby_ice 2012-03-15 2012-03-22 17:18:56 by phoeby_ice
[Gaussian] 【求助】关于氧化还原电势和电子亲和势的计算 (2/1231) qwerasdf2783 2011-01-08 2012-03-22 16:59:56 by nedved33
[Gaussian] 【求助】IRC出错 Convergence failure -- run terminated. (32/4996) renxingye 2010-12-29 2012-03-22 16:58:02 by nedved33
[Gaussian] [已完结]cerius2 (3/451) wazhutao 2012-03-22 2012-03-22 13:12:02 by yjcmwgk
[Gaussian] [已完结][关贴]急求！！Gaussian 03 windows版 下载 (3/1542) shaoheng86 2012-03-21 2012-03-21 09:36:56 by 070241078
[Gaussian] [已完结][关贴]哪位大虾再提供下Gaussian 09 B01或更高版本的下载嘛 (0/343) qchem 2012-03-21 2012-03-21 09:18:53 by qchem
[Gaussian] 【讨论】各种泛函计算反应势垒，是否可以不考虑泛函对基态反应物分子几何优化的准确性    ( 1 2 ) (13/1841) 奔鲨 2010-10-31 2012-03-21 07:26:33 by ludeng8710
[Gaussian] [已完结][求助]高斯计算结束后弹出这个对话框是什么意思？？我是优化完苯酚时弹出的对话框。。 (0/420) gengdajiang 2012-03-20 2012-03-20 22:22:26 by gengdajiang
[Gaussian] [已完结]Oniom能量计算求教 (0/571) liuliuji 2012-03-20 2012-03-20 22:18:51 by liuliuji
[Gaussian] No space left on device 怎么回事？ (1/386) 小虫迷 2012-03-20 2012-03-20 22:10:11 by hakuna
[Gaussian] [已完结]TD方法对多重度的限定只适合闭壳层，开壳层的怎么做呢 (2/495) wjwang123 2012-03-19 2012-03-20 16:37:04 by tudoudigua
[Gaussian] 怎么解决以下gaussian使用过程中出现的问题 (2/430) xhuama 2012-03-19 2012-03-20 14:48:27 by aimonkey
[Gaussian] [已完结]【求助】gaussian用PBC计算激发态 (0/350) mengsk 2012-03-11 2012-03-20 14:36:54 by mengsk
[Gaussian] [已完结]MP2能不能算Raman? (0/195) wangmanno1 2012-03-14 2012-03-20 14:35:24 by wangmanno1
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