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[热点] 依托企业入选了国家启明计划青年人才。有无高校可以引进的。 我是勇敢牛牛 2026-02-09 刚刚
[Gaussian] 【求助】B3LYP和BP86基态冲突，怎么确定基态？    ( 1 2 ) (11/2162) csfn 2010-10-23 2010-12-07 00:11:14 by qzhaosdu
[Gaussian] 【求助】高斯计算出现空间不够的问题 (2/638) hhaifeng 2010-12-03 2010-12-06 22:48:13 by hhaifeng
[Gaussian] 【讨论】突然很想知道，大家有多少人是“拜dft教”的教众？    ( 1 2 ) (10/1038) yjcmwgk 2010-11-30 2010-12-06 20:10:03 by boylc789
[Gaussian] 【讨论】gaussian优化过程中具体在执行什么操作 (3/1253) jchenah 2010-12-03 2010-12-06 20:02:03 by boylc789
[Gaussian] 【求助】CCSD方法的好处 (1/355) liuqun 2010-12-06 2010-12-06 19:18:06 by qzhaosdu
[Gaussian] 【求助】平坦势能面下的结构优化 (4/995) tjuZidan 2010-12-06 2010-12-06 17:19:59 by fatpig8832
[Gaussian] 【求助】电子密度图 (8/1159) hanzhang 2010-12-01 2010-12-06 14:48:29 by ustbwgs
[Gaussian] 【求助】tddft绝热近似 (4/917) tiechong 2010-12-06 2010-12-06 13:43:02 by lihb734
[Gaussian] 【求助】Gaussian做opt+freq计算时老出现warning？ (3/1072) freesea 2010-12-03 2010-12-06 11:41:23 by freesea
[Gaussian] 【求助】windows下与Linux下安装高斯03的版本相同吗？ (2/718) x7511413 2010-11-29 2010-12-06 10:35:30 by 小丁0912
[Gaussian] 【求助】请问高手，用高斯计算能量时在同样的初始结构上的差异 (2/370) lihuiran818 2010-12-05 2010-12-05 16:43:57 by lihuiran818
[Gaussian] 【转载】甲醛的过渡态怎么计算 (1/595) 忒行 2010-12-05 2010-12-05 16:43:37 by 忒行
[Gaussian] 【求助】临时文件删了 (7/1141) 4010808 2010-12-05 2010-12-05 16:11:18 by ykwang
[Gaussian] 【求助】硬盘的转速影响计算速度吗? (5/1044) zhongcm 2010-12-04 2010-12-05 08:02:38 by 0qop0
[Gaussian] 【讨论】用CAS方法对基态和激发态的几何结构进行优化 (1/577) haibo66878779 2010-12-04 2010-12-04 21:29:39 by gengle
[Gaussian] 【讨论】关于用溶剂化效应优化以后做频率分析得到的热力学量 (1/487) qzhaosdu 2010-12-04 2010-12-04 16:16:56 by ykwang
[Gaussian] 【分享】gaussian 03 中文版说明书 (3/802) jchenah 2010-11-15 2010-12-04 14:45:50 by DYZ2009
[Gaussian] 【其他】第一次试用g09w获得孔夫子名言 (评阅+1) (3/720) hq2010 2010-12-03 2010-12-03 21:10:10 by hq2010
[Gaussian] 【求助】如何比较一个分子失去质子容易，还是加上一个电子容易？ (9/2114) kinginsun 2010-12-03 2010-12-03 20:07:57 by feith
[Gaussian] 【求助】恳请指点Gaussian错误信息意思 (4/947) sunzhiguo 2010-12-03 2010-12-03 19:25:17 by sunzhiguo
[Gaussian] 【分享】PC机linux系统安装g03过程 (6/1708) haiqin28 2010-11-12 2010-12-03 17:06:43 by 568268771
[Gaussian] 【求助】ONIOM出错，请大家帮忙看一下输入文件 (0/584) sunzhiguo 2010-12-03 2010-12-03 13:54:38 by sunzhiguo
[Gaussian] 【求助】不算，计算失败 (2/266) qkzh3091 2010-12-03 2010-12-03 13:11:14 by 冬天里的骄阳
[Gaussian] 【讨论】关于CCSD(T) (2/306) baoyuan6969 2010-12-02 2010-12-03 12:46:55 by baoyuan6969
[Gaussian] 【求助】自旋污染后挂在502 (2/440) kathy2008 2010-12-03 2010-12-03 12:06:37 by honeypeng
[Gaussian] 【求助】IRC图中代表产物的点的能量要比代表反应物的点的能量低？ (2/331) ludeng 2010-12-03 2010-12-03 11:52:31 by ludeng
[Gaussian] 【求助】实验室买了个GPU，请问用什么量化软件可以测试下他的性能？ (4/1396) coolrainbow 2010-12-03 2010-12-03 10:30:51 by coolrainbow
[Gaussian] 【求助】求高斯09说明书。 (6/1129) sjjnew101 2010-12-02 2010-12-03 09:19:02 by 漫步云端57
[Gaussian] 【求助】如何使用TD或者CIS计算基态与最主要激发态之间偶极距之差？ (0/271) zky322003 2010-12-02 2010-12-02 22:49:46 by zky322003
[Gaussian] 【求助】IRC的输出文件需要看哪些有用信息？谢谢~ (0/838) ludeng 2010-12-02 2010-12-02 19:57:01 by ludeng
[Gaussian] 【求助】请问计算反应路径（IRC）过程中如何固定部分原子 (2/424) dingniu2 2010-12-01 2010-12-02 09:59:41 by dingniu2
[Gaussian] 【求助】利用Gaussian一次计算多个压力温度下的热力学常数 (3/1139) vivjie 2010-12-01 2010-12-01 20:29:13 by vivjie
[Gaussian] 【求助】较大分子的结构优化问题 (评阅+5) (2/1080) zhugezilong 2010-12-01 2010-12-01 20:17:48 by gengle
[Gaussian] 【求助】如何解决scf问题 (1/510) N090420102 2010-12-01 2010-12-01 20:07:03 by gengle
[Gaussian] 【求助】LANL2DZ基组的疑问 (3/663) xiaowu787 2010-11-29 2010-12-01 15:29:13 by xiaowu787
[Gaussian] 【求助】急寻大侠帮助!!!麻烦帮我看看Tc-配合物的频率和NBO结果为什么这样了啊!! (0/488) hxqiuling 2010-12-01 2010-12-01 13:32:51 by hxqiuling
[Gaussian] 【求助】自旋 (3/372) lyy880530 2010-12-01 2010-12-01 11:34:45 by ykwang
[Gaussian] 【求助】PCM计算 (4/788) zhangwc5020 2010-11-25 2010-12-01 05:30:59 by zhugezilong
[Gaussian] 【求助】gaussview学习资料 (评阅+1) (8/989) jchenah 2010-11-24 2010-11-30 21:53:32 by 独孤狼
[Gaussian] 【求助】高斯计算结果出错 (5/1052) yan824 2010-11-22 2010-11-30 16:41:28 by mscic
[Gaussian] 【原创】我的gaussian03被360黑了    ( 1 2 3 4 ) (39/1837) tephoon78 2010-11-09 2010-11-30 15:53:01 by hakuna
[Gaussian] 【分享】gaussian软件中的TEST (4/1439) jchenah 2010-11-27 2010-11-30 14:13:51 by gengle
[Gaussian] 【求助】收敛标准后两项为YES，前面两项还是NO (4/708) kathy2008 2010-11-29 2010-11-30 13:59:19 by gengle
[Gaussian] 【其他】疑问 (3/358) zxg200910 2010-11-30 2010-11-30 13:51:44 by gengle
[Gaussian] 【求助】碳纳米管 (3/582) lyy880530 2010-11-26 2010-11-29 19:46:17 by lyy880530
[Gaussian] 【求助】量子化学计算为什么会很精确？ (7/1187) allenjobsf853 2010-11-18 2010-11-29 16:05:41 by hq2010
[Gaussian] 【求助】含时密度泛函计算金团簇的激发态输出出错 (8/2867) bjwang 2010-11-28 2010-11-29 15:17:53 by bjwang
[Gaussian] 【求助】求书：Handbook of Computational Quantum Chemistry (6/843) fkingdeath 2010-08-24 2010-11-29 14:52:13 by chenhang07
[Gaussian] 【讨论】VMOdes软件分析各原子轨道对HOMO轨道的贡献 (1/481) zhangwc5020 2009-12-26 2010-11-29 13:08:02 by liguanghua
[Gaussian] 【求助】关于VMOdes的data.txt (1/295) xiaoxiao136 2010-09-08 2010-11-29 13:04:52 by liguanghua
[Gaussian] 【求助】实际处理时，有谁用HOMO-HOMO作用解释过。 (金币≥1)(5/96) yuanzou3015 2010-11-28 2010-11-29 12:31:12 by manson1998
[Gaussian] 【求助】请教， KH的组态 (1/268) 906980368 2010-11-26 2010-11-28 13:00:12 by zhoujian0537
[Gaussian] 【求助】高斯结果能看logP吗（脂水系数） (3/894) liuxiaomai 2010-11-26 2010-11-28 12:59:38 by zhoujian0537
[Gaussian] 【求助】键的临界点（bond critical point）怎么通过计算得到？ (2/1657) 043114076 2010-11-27 2010-11-28 12:56:33 by zhoujian0537
[Gaussian] 【求助】过渡态，是否也有必要测试，波函数稳定性？ (1/712) 奔鲨 2010-11-28 2010-11-28 12:55:34 by zhoujian0537
[Gaussian] 【求助】做guassian练习完，提示Test job not archived？ (4/1022) jchenah 2010-11-25 2010-11-28 10:10:13 by hq2010
[Gaussian] 【求助】求助计算静电力的方法 (3/530) topten-gg 2010-11-27 2010-11-27 21:21:54 by sculhf
[Gaussian] 【求助】过渡态计算错误 (1/388) cuilan 2010-11-27 2010-11-27 15:12:51 by a-b-c
[Gaussian] 【求助】高斯03 中怎样将一个原子设成离子。 (1/706) yuyanfeiwu 2010-11-27 2010-11-27 10:26:16 by quantumor
[Gaussian] 【求助】关于拉曼谱 (7/678) mikesnow 2010-10-18 2010-11-26 22:55:36 by 4010808
[Gaussian] 【求助】DSSC中电子从Dye注入TiO2时的吉布斯自由能的变化的计算方法 (2/307) 越走越远 2010-11-19 2010-11-26 21:58:15 by 越走越远
[Gaussian] 【求助】谁有高斯09的中文用户手册 (2/562) liweiyi123456 2010-11-26 2010-11-26 20:38:39 by Jasminer
[Gaussian] 【求助】Gaussview 下 有没有简单的办法 量做出来表面的直径 (1/372) topten-gg 2010-11-26 2010-11-26 17:03:58 by 4010808
[Gaussian] 【求助】计算出错 (1/279) onion007 2010-11-26 2010-11-26 13:56:48 by heyo_123
[Gaussian] 【求助】高斯计算输入的分子结构一般会在哪类文献中可以查阅到？ (8/1510) guohui_Hao 2010-11-25 2010-11-26 11:58:26 by guohui_Hao
[Gaussian] 【求助】疑问 (4/422) zxg200910 2010-11-22 2010-11-26 11:09:56 by zxg200910
[Gaussian] 【求助】Single point energy calculation (1/473) hhaifeng 2010-11-26 2010-11-26 09:56:15 by manson1998
[Gaussian] 【求助】求山东大学考博英语 (6/634) sunlong650 2010-11-25 2010-11-26 00:32:03 by vink
[Gaussian] 【求助】G03可以用来计算无机晶体的拉曼或红外光谱么？比如说：BaTiO3。 (3/894) feitian7511 2010-11-24 2010-11-25 18:41:53 by yongleli
[Gaussian] 【求助】gaussian 重复文献工作 (9/1123) guohui_Hao 2010-11-23 2010-11-25 15:21:34 by guohui_Hao
[Gaussian] 【求助】高斯高手请赐教！ (2/332) liguanghua 2010-11-24 2010-11-25 12:29:12 by liguanghua
[Gaussian] 【资源】各种基组 比较全 希望能对需要的人有所帮助！ (评阅+4) (7/834) zzti314 2010-11-04 2010-11-25 09:53:36 by zdqcool2008
[Gaussian] 【求助】gaussian自带的练习 (2/435) jchenah 2010-11-24 2010-11-24 23:46:04 by lingznpmg
[Gaussian] 【求助】iop（6/7=3）中，iop全称是什么    ( 1 2 ) (16/3277) zcntydyd 2010-11-15 2010-11-24 22:50:43 by lingznpmg
[Gaussian] 【求助】高斯固定优化的问题 (2/717) amytaotao 2010-11-21 2010-11-24 20:42:31 by amytaotao
[Gaussian] 【求助】如何用GaussView4.12的Save Movie保存为.gif文件 (4/3169) wutongshun 2010-11-24 2010-11-24 17:20:27 by wutongshun
[Gaussian] 【讨论】我计算的超级极化率大不大？ (0/350) 小虫迷 2010-11-24 2010-11-24 16:20:58 by 小虫迷
[Gaussian] 【求助】关于gaussian components 的疑问 (0/267) hijianfeng 2010-11-24 2010-11-24 14:08:04 by hijianfeng
[Gaussian] 【求助】优化出错 (0/352) 学员6M2Lo5 2010-11-24 2010-11-24 12:39:34 by liaozw
[Gaussian] 【求助】高斯 预优化问题 (3/438) guohui_Hao 2010-11-23 2010-11-24 09:43:31 by manson1998
[Gaussian] 【求助】CO和H2O合成HCOOH中间态 (9/834) jafeguo 2010-11-14 2010-11-23 19:47:37 by jafeguo
[Gaussian] 【求助】Gaussian input file for linux (4/1104) hhaifeng 2010-11-23 2010-11-23 18:52:40 by hhaifeng
[Gaussian] 【求助】理论计算氧化还原势 (0/580) 求学者@凤子 2010-11-23 2010-11-23 18:12:05 by 求学者@凤子
[Gaussian] 【求助】在oniom计算中amber电荷是怎么得到的 (1/699) zhj10.26 2010-11-23 2010-11-23 12:17:05 by xuhu_11
[Gaussian] 【求助】新虫请教一个求CV的问题 (0/326) pxjdal 2010-11-23 2010-11-23 10:13:26 by pxjdal
[Gaussian] 【求助】Gaussian可以计算分子的绝对熵吗？谢谢！ (0/276) freesea 2010-11-22 2010-11-22 21:32:49 by freesea
[Gaussian] 【求助】求G03或09 (4/492) 艄公的船 2010-11-08 2010-11-22 10:22:25 by daxie001
[Gaussian] 【求助】含时密度泛函（TD-DFT）在gaussian的输入文件中如何表示？ (7/2228) bjwang 2010-11-21 2010-11-22 10:12:55 by liuzhengjun0427
[Gaussian] 【讨论】疑问 (1/228) zxg200910 2010-11-21 2010-11-22 10:05:44 by manson1998
[Gaussian] 【求助】高斯 优化 (1/370) guohui_Hao 2010-11-22 2010-11-22 09:56:31 by manson1998
[Gaussian] 【求助】求助高斯计算结果分析 (3/1255) wangwei.sxu 2010-11-22 2010-11-22 09:46:59 by ykwang
[Gaussian] 【求助】oniom计算挂在301 (1/403) kathy2008 2010-11-22 2010-11-22 08:05:43 by ykwang
[Gaussian] 【求助】高斯多步计算输入文件是否正确？ (评阅+3) (2/1034) zmj110 2010-11-21 2010-11-22 00:14:33 by hexinchem
[Gaussian] 【求助】化学势和自由能的理解 (5/1349) ustbwgs 2010-11-17 2010-11-22 00:11:59 by hexinchem
[Gaussian] 【讨论】电荷数和磁矩计算 (1/382) lixf 2010-11-19 2010-11-21 17:34:00 by lixf
[Gaussian] 【求助】有人做过Orbital mixing coefficient这方面的练习没有 (1/257) kathy2008 2010-11-15 2010-11-21 15:38:55 by boylc789
[Gaussian] 【求助】优化出错怎么办 (2/507) jchenah 2010-11-15 2010-11-21 15:35:33 by boylc789
[Gaussian] 【求助】过渡态能计算溶剂化效应吗 (4/1363) violamaoji 2010-11-16 2010-11-21 15:29:23 by boylc789
[Gaussian] 【求助】gaussian03运行中的内存问题。 (2/453) jchenah 2010-11-16 2010-11-21 15:27:25 by boylc789
[Gaussian] 【求助】关于节点，关于%LindaWorkers (1/996) suosuosky 2010-11-18 2010-11-21 15:07:46 by boylc789
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