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[热点] 博士自荐 科研狗111 2026-03-01 刚刚
[Gaussian] 【求助】Gauss计算NBO产生的.47文件用何种软件打开 (1/402) kathy2008 2011-02-23 2011-02-23 13:27:43 by qlihytc
[Gaussian] 【求助】linux下部分chk文件转化报错 (2/747) kathy2008 2011-02-10 2011-02-22 19:39:44 by boylc789
[Gaussian] 【求助】含过渡元素体系的优化 (8/968) lingznpmg 2011-02-18 2011-02-22 19:35:22 by boylc789
[Gaussian] 【求助】点群和电子态的输出 (5/528) lingznpmg 2011-02-18 2011-02-22 19:33:59 by boylc789
[Gaussian] 【求助】gaussian计算中一个至今未想明白的问题 (4/617) baoyuan6969 2011-02-20 2011-02-22 19:16:59 by lb1586551
[Gaussian] 【求助】加了虚原子要怎么固定键长优化 (14/3007) daiyulan85 2011-01-11 2011-02-22 17:08:36 by daiyulan85
[Gaussian] 【求助】这个图用什么软件可以画出来？ (1/337) jiang59 2011-02-22 2011-02-22 16:33:57 by 鱼妃
[Gaussian] [关贴]【求助】Gaussian 03 User Front -End (2/419) xmzhong 2011-02-20 2011-02-22 11:08:01 by xmzhong
[Gaussian] 【求助】高斯计算相转变温度 (3/570) cwanwan 2011-02-20 2011-02-22 09:05:15 by cwanwan
[Gaussian] 【求助】高斯软件在计算中关闭 重启后可以继续计算吗 (2/1394) kong我就是我 2011-02-20 2011-02-21 20:20:38 by aidonkey
[Gaussian] 【求助】PCM的输入 (3/799) qwerasdf2783 2011-02-17 2011-02-21 17:22:50 by wxjbuilder
[Gaussian] 【讨论】奇怪的分子轨道图    ( 1 2 3 4 ) (31/2587) ZJboy 2011-01-14 2011-02-21 11:14:53 by ZJboy
[Gaussian] 【求助】为什么有虚频的结构能量比没有虚频的结构能量低？ (6/1309) lingznpmg 2011-02-18 2011-02-21 10:02:13 by 狼外婆
[Gaussian] 【求助】求 密度泛函数综述 (0/460) ruby0218 2011-02-20 2011-02-20 15:05:26 by ruby0218
[Gaussian] 【求助】cis计算，一个月5天了都没有结束，怎么办？ (8/719) s060604014 2011-02-12 2011-02-20 14:50:55 by lxying
[Gaussian] 【求助】求如何考察环氧丙烷和氧化苯乙烯的溶剂化效应，答对并注明出处100金币答谢 (0/483) boylc789 2011-02-19 2011-02-19 17:08:27 by boylc789
[Gaussian] [关贴]【求助】如何找轨道类型？ (4/726) wwjm0571 2011-02-14 2011-02-18 18:29:25 by wwjm0571
[Gaussian] [关贴]【求助】化学反应热的计算 (0/1418) xmzhong 2011-02-17 2011-02-17 14:17:07 by xmzhong
[Gaussian] 【求助】S1态跃迁，如何区分S1-S0和S1-S2 (0/284) kerro 2011-02-16 2011-02-16 23:12:25 by kerro
[Gaussian] 【求助】请问NPA电荷和NBO电荷有什么区别？ (7/5653) dogone 2011-02-09 2011-02-16 09:21:44 by dogone
[Gaussian] 【求助】优化时，第三项（Maximum Displacement）NO，怎么办 (1/1251) s060604014 2011-02-15 2011-02-15 22:10:52 by recoli
[Gaussian] 【求助】如何计算Ramman intensity？ (3/440) minmin_0082003 2011-02-14 2011-02-15 18:02:30 by minmin_0082003
[Gaussian] 【求助】如何用Gaussian计算过渡金属的反铁磁的高自旋态 (4/898) huangshp 2011-01-26 2011-02-15 16:18:57 by huangshp
[Gaussian] 【求助】gaussian计算中出现的一个问题 (2/446) baoyuan6969 2011-02-14 2011-02-15 12:48:50 by fatpig8832
[Gaussian] 【分享】刚刚结束的gaussian任务...最后的伟人名言... (评阅+1) (8/1651) fatpig8832 2010-10-26 2011-02-15 00:02:04 by 配位键
[Gaussian] 【求助】普通氧的总自旋量子数 (2/2114) chivasqaz 2011-02-14 2011-02-14 23:53:02 by 配位键
[Gaussian] 【求助】有奖答题：如果在linux上提着的任务还没算完，然后把*.out文件剪切出来了.... (5/881) ludeng8710 2010-12-12 2011-02-14 15:03:01 by xioooli
[Gaussian] 【求助】高斯优化某阴离子自旋多重度为2时，分子轨道含义及其怎么命名呢？ (8/2303) 阿泰斯特 2011-02-11 2011-02-13 23:25:02 by hexinchem
[Gaussian] 【求助】【gaussain求助】用ipcm和bondi计算溶剂化能的输入文件是怎样的？ (0/419) mjli 2011-02-13 2011-02-13 21:09:07 by mjli
[Gaussian] 【求助】不太理解吉布斯函数G... (5/977) ludeng 2011-02-12 2011-02-13 10:50:30 by ludeng
[Gaussian] 【求助】Inversion failed in FormBG. (0/1307) kathy2008 2011-02-12 2011-02-12 11:32:18 by kathy2008
[Gaussian] 【求助】TDDFT优化激发态是否一定要用基态构型做为输入构型 (5/1354) kerro 2011-02-11 2011-02-12 10:40:20 by kerro
[Gaussian] 【求助】td和溶剂化效应的问题    ( 1 2 ) (13/1700) huangshp 2011-02-07 2011-02-11 00:31:14 by galaxyqtm
[Gaussian] 【求助】gaussview画轨道出错 (6/1321) huangshp 2011-02-08 2011-02-09 18:30:48 by ggdh
[Gaussian] 【求助】polymer如何限制優選結構 (2/285) chunchi77726 2011-02-08 2011-02-09 10:16:53 by chunchi77726
[Gaussian] 【求助】TDDFT垂直激发：110 -〉109 (3/481) kerro 2011-02-01 2011-02-07 11:43:16 by 8tao7
[Gaussian] 【求助】关于绝热电离势AIP的问题 (1/542) hustyh0801 2011-01-23 2011-02-06 14:16:58 by boylc789
[Gaussian] 【求助】ERROR 分析求助 (1/440) isabellee 2011-02-04 2011-02-05 19:53:48 by ggdh
[Gaussian] 【求助】大家新年好，请教个问题 (1/375) forestwolf9291 2011-02-04 2011-02-04 12:42:38 by leave
[Gaussian] 【求助】加上C60优化后，5个噻吩分子不是线性 (1/263) kathy2008 2011-02-01 2011-02-02 16:54:51 by yjcmwgk
[Gaussian] [关贴]【求助】Gaussian 计算因停电中断续算问题 (3/3435) xmzhong 2011-01-27 2011-02-01 02:51:31 by kerro
[Gaussian] 【求助】如何用broken-symmetry methodology? (2/497) huangshp 2011-01-31 2011-01-31 14:57:26 by ggdh
[Gaussian] 【求助】做势能曲线扫描时停电了，作业怎么能接上呢？ (1/411) llhxaustin 2011-01-31 2011-01-31 09:46:15 by llhxaustin
[Gaussian] 【求助】并十苯基态为三重态怎么理解 (6/1170) yifengchen132 2011-01-19 2011-01-30 20:43:54 by ZJboy
[Gaussian] 【求助】电子密度问题-如何回答评审人的问题？急啊 (10/1953) sunday6392 2011-01-25 2011-01-30 15:07:05 by qzhaosdu
[Gaussian] 【求助】如何保存IRC计算的chk文件？已解决，请退还金币 (3/579) zhongcm 2011-01-26 2011-01-27 21:00:46 by boylc789
[Gaussian] 【求助】irc半路死了，怎么处理呀？谢谢咯~ (4/672) ludeng8710 2011-01-20 2011-01-27 17:50:26 by boylc789
[Gaussian] 【求助】casscf 算excited state 如何設定想要的point group (3/885) chunchi77726 2011-01-24 2011-01-27 11:06:28 by chunchi77726
[Gaussian] 【求助】请问深腾上gaussian计算得到的chk文件怎么用window的G view查看？ (0/257) il701 2011-01-26 2011-01-26 10:49:37 by il701
[Gaussian] 【求助】请教几种电荷布局分布方法的优劣比较 (1/432) topten-gg 2011-01-24 2011-01-25 08:33:49 by sobereva
[Gaussian] 【求助】高斯计算有机分子吸附金属表面 (4/1187) 星云4 2011-01-10 2011-01-24 21:41:03 by chuanan027
[Gaussian] 【求助】formchk时出现的问题 (1/433) 胡伟 2011-01-24 2011-01-24 21:21:08 by zhangguangping
[Gaussian] 【求助】乙腈的介电常数疑惑 (1/3084) ruby0218 2011-01-12 2011-01-24 20:03:24 by minisun
[Gaussian] 【求助】继续求助Electronic surface potential的计算 (3/738) 北京一叶567 2011-01-14 2011-01-24 19:44:48 by minisun
[Gaussian] 【求助】iop(5/13=1) optcyc=90 freq是什么意思 (3/2090) a-b-c 2010-11-07 2011-01-24 10:18:14 by ZJboy
[Gaussian] 【求助】高斯优化并计算频率时收敛标准 Convg大了好还是小了好 (6/2095) ZhangXH 2011-01-21 2011-01-23 22:41:19 by libaozhen
[Gaussian] 【求助】在结构中想让N原子带一个电荷该怎么设置？ (4/1458) ludeng8710 2011-01-21 2011-01-23 15:24:31 by ludeng8710
[Gaussian] 【转帖】Gaussian03W E01(内含下载地址) (33/4750) Jasminer 2009-07-21 2011-01-22 22:31:09 by ruby0218
[Gaussian] 【求助】win和linux下gaussian输入文件的区别？ (6/1640) jj2006 2011-01-17 2011-01-22 22:12:29 by yoghurt117
[Gaussian] 【求助】关于PUHF输入文件的格式 (0/356) kathy2008 2011-01-22 2011-01-22 13:29:30 by kathy2008
[Gaussian] 【求助】有没有人用Gaussian程序使用embedded cluster models 研究晶体中掺杂的激发态 (2/547) jsheng5059 2011-01-21 2011-01-22 09:45:41 by jsheng5059
[Gaussian] 【求助】如何用高斯算化学反应平衡常数? (8/2197) hyybjn 2011-01-13 2011-01-22 06:21:14 by hyybjn
[Gaussian] 【求助】关于高斯问题 (金币≥500)(4/85) 冰bingice 2011-01-18 2011-01-21 21:02:23 by jimuwei
[Gaussian] 【求助】做过渡态方法的异同 (2/383) killfox111 2011-01-07 2011-01-21 09:08:57 by manson1998
[Gaussian] 【求助】请教计算raman频率的步骤 (15/1213) 学员7x1BDe 2011-01-18 2011-01-20 23:06:21 by yzw525838362
[Gaussian] 【求助】用高斯能否计算不同温度的催化反应过程 (3/992) xiaojivan 2011-01-20 2011-01-20 22:03:04 by manson1998
[Gaussian] 【求助】酰胺基最多可以和几个水分子形成氢键？ (金币≥200)(3/37) 晓玉儿 2011-01-18 2011-01-20 20:02:27 by boylc789
[Gaussian] 【求助】开壳层分子的CAS计算 (1/507) ikea1984 2011-01-18 2011-01-20 20:01:09 by boylc789
[Gaussian] 【求助】gaussian S-Value 怎么判断的啊？ (3/521) chuchu6816 2011-01-18 2011-01-20 19:58:24 by boylc789
[Gaussian] 【求助】请问电子发生跃迁，HOMO与LUMO之间能级差最多不能超过多少？ (0/420) dingfmail 2011-01-20 2011-01-20 16:07:58 by dingfmail
[Gaussian] 【求助】优化激发态914出错，Unable to match L and R vectors in BiOrth. (1/500) zhengwl350 2011-01-18 2011-01-20 11:57:27 by tiechong
[Gaussian] 【求助】怎么判断成键类型是离子键还是共价键 (5/2669) sunday6392 2011-01-19 2011-01-20 00:30:06 by beefly
[Gaussian] 【求助】请问 能不能实现这样的计算 (2/355) topten-gg 2011-01-18 2011-01-18 22:44:43 by topten-gg
[Gaussian] 【求助】Gauss扫描二聚体的能量曲线过程中能量出现波动 (8/980) xiaowu787 2011-01-12 2011-01-18 20:05:47 by xiaowu787
[Gaussian] 【求助】高斯中求过渡态TS (1/596) 雪比亚麻布 2011-01-17 2011-01-18 16:39:01 by yan824
[Gaussian] 【求助】量化计算投稿ACS JPCC Supporting Material的准备问题 (7/1210) liujodan 2011-01-13 2011-01-17 16:54:03 by liujodan
[Gaussian] 【求助】基组的选择 (5/814) wingcha 2011-01-16 2011-01-17 16:24:29 by 鱼妃
[Gaussian] 【求助】计算乙烯与金属离子比如Ag+相互作用，如何建立模型 (4/880) sunzhiguo 2011-01-16 2011-01-16 16:49:38 by sunzhiguo
[Gaussian] 【求助】gaussian view里Results下拉列表项都是灰色的 (4/1312) wingcha 2011-01-13 2011-01-16 15:13:57 by wingcha
[Gaussian] 【求助】溶剂校正出现错误 (1/284) hf9876 2011-01-15 2011-01-15 16:25:41 by zyxme
[Gaussian] 【求助】l101.exe 计算报错 (2/4071) qwerasdf2783 2011-01-14 2011-01-15 12:16:39 by zhang302
[Gaussian] 【讨论】磁性 (金币≥50)(0/66) 4010808 2011-01-15 2011-01-15 10:23:01 by 4010808
[Gaussian] 【求助】LINK 1101 (2/875) angelxsw 2011-01-14 2011-01-15 06:55:38 by angelxsw
[Gaussian] 【求助】偶极-偶极相互作用概况 (0/1251) athenasxng 2011-01-14 2011-01-14 23:49:48 by athenasxng
[Gaussian] 【求助】PES不正常 (3/453) hustyh0801 2011-01-14 2011-01-14 20:03:41 by lb1586551
[Gaussian] 【求助】求优化经验确认 (1/388) 星云4 2011-01-14 2011-01-14 15:36:53 by manson1998
[Gaussian] 【求助】高斯安装后多用户使用、多核运行及服务器配置问题    ( 1 2 ) (15/4081) nkxiaowu 2010-10-13 2011-01-14 09:32:28 by coolrainbow
[Gaussian] 【求助】为什么所有原子的轨道系数平方和不为1？ (7/1387) wutongshun 2011-01-13 2011-01-14 08:58:02 by zhou2009
[Gaussian] 【求助】pw91pw91泛函的优势表现在？ (1/696) wutongshun 2011-01-13 2011-01-14 05:05:07 by mchen10
[Gaussian] 【求助】扫描水分子之间势能面内坐标该怎么写 (0/499) tang327 2011-01-13 2011-01-13 17:00:24 by tang327
[Gaussian] 【求助】关于红外计算TED (1/317) hexinchem 2011-01-13 2011-01-13 17:00:11 by quppy
[Gaussian] 【求助】想学习Gaussian，不知道从哪里下手，请指点，谢谢！ (1/467) xiaoyanzil 2011-01-13 2011-01-13 09:50:49 by 鱼妃
[Gaussian] 【求助】gaussian03计算时出现下面错误该怎么办？还有重新安装Gaussian03，怎样卸载？ (3/1161) shuo2008 2011-01-12 2011-01-13 09:36:39 by shuo2008
[Gaussian] 【求助】请问BSSE可以用于Gaussian计算pcm溶剂模型嘛？怎么我算的时候总是死呢？ (2/431) 小p闲 2011-01-12 2011-01-13 09:29:47 by 小p闲
[Gaussian] 【求助】如何计算BSSE矫正的binding Gibbs free energy (0/531) ntrip 2011-01-12 2011-01-12 21:43:24 by ntrip
[Gaussian] 【求助】赝势基组问题,急! (5/2006) majun04 2011-01-10 2011-01-12 18:56:16 by xiaowu787
[Gaussian] 【求助】在结构优化时怎样固定大量原子？ (5/1415) yuyanfeiwu 2010-12-02 2011-01-12 17:15:53 by 星云4
[Gaussian] 【求助】qcisd方法出错 (2/764) dreamyeye 2011-01-12 2011-01-12 17:09:16 by dreamyeye
[Gaussian] 【求助】关于UV-Vis光谱计算时激发态的数目 (5/941) ZJboy 2010-12-05 2011-01-12 11:11:42 by ZJboy
[Gaussian] 【求助】关于oniom计算的bsse问题 (5/944) pllyf2006 2010-10-27 2011-01-12 09:35:44 by ybyygu
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