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[热点] 一志愿华中科技大学,化学专业344分,求调剂 邢xing1 2026-03-02 刚刚
[Gaussian] 【讨论】Gaussian在计算时默认的温度是多少?怎样设置温度的影响呢? (5/2970) ludeng 2010-10-20 2010-10-20 22:03:30 by ludeng
[Gaussian] 【求助】实验是在 -10℃的条件下进行的,那在用Gaussian寻找过渡态时,要不要设置温度 (0/345) ludeng 2010-10-20 2010-10-20 20:10:55 by ludeng
[Gaussian] 【求助】求助几个分子结构信息 (1/227) xiaowu787 2010-10-10 2010-10-20 19:05:48 by 裴景颢
[Gaussian] 【求助】分子轨道中原子轨道(或其下的某条轨道)的贡献 (3/1535) ZCY2009 2010-10-19 2010-10-20 17:34:47 by zhficcas
[其他] 【求助】非线性光学的明星分子有哪些? (1/322) liuy062 2010-10-20 2010-10-20 14:45:27 by lihb734
[Gaussian] 【讨论】word转化为PDF偏左 (1/1249) sunlong650 2010-10-20 2010-10-20 10:53:59 by manson1998
[Gaussian] 【求助】关于键能计算的问题 (0/1269) hugo351100 2010-10-20 2010-10-20 10:48:16 by hugo351100
【求助】gaussian03中遇到的一些简单问题 (4/505) li19860206 2010-10-11 2010-10-20 10:46:29 by hexinchem
[其他] 【求助】有虫友投过JCC吗?有个奇怪的问题~~ (7/817) qzhaosdu 2010-10-14 2010-10-20 10:43:00 by hexinchem
[Gaussian] 【求助】请问在GEN中出现的5D 7F 是什么意思啊? (0/794) zhengpc3505 2010-10-20 2010-10-20 10:42:27 by zhengpc3505
[Gaussian] 【原创】文献调研交流 (7/971) lyy880530 2010-10-15 2010-10-20 10:39:31 by hexinchem
[Gaussian] 【讨论】关于如何优化大体系的问题 (9/1403) chemzhh 2010-10-18 2010-10-20 09:07:02 by manson1998
[量化新手 ] 【求助】IRC跑的步数少,但是正常结束 (7/1331) efeyer 2010-10-18 2010-10-20 09:01:44 by efeyer
[Gaussian] 【求助】铅的氯反应出现中间体 中间体是什么 以及怎么计算中间体啊? (金币≥5)(7/50) a-b-c 2010-10-19 2010-10-20 08:58:20 by manson1998
[其他] 【求助】有哪位高人做过富勒烯的光敏化反应 的量子效率 (0/435) shijinzzu 2010-10-19 2010-10-19 21:20:29 by shijinzzu
[Gaussian] 【求助】求助Gaussian软件下载 (2/696) liu02love 2010-10-19 2010-10-19 21:14:58 by zhangguangping
[其他] 【求助】优化计算后偶极距选择    ( 1 2 ) (12/1746) 15200505003 2010-04-18 2010-10-19 15:13:57 by sunxiuxin
[Gaussian] 【求助】了03出错 (4/705) nanjinger 2010-10-18 2010-10-19 11:04:55 by nanjinger
[Gaussian] 【讨论】过渡态计算 (4/581) weastood 2010-06-19 2010-10-19 10:54:19 by lianzhenxia
[Gaussian] 【求助】请问高斯可以改变温度进行优化和改变温度进行光谱的计算么? (4/1535) wutongshun 2010-10-18 2010-10-19 10:17:51 by wutongshun
[Gaussian] 【求助】G09使用TDDFT优化激发态结构 输入怎么写    ( 1 2 ) (10/1451) lixiaona158 2010-07-23 2010-10-19 10:08:00 by zml2009
[量化新手 ] 【讨论】relaxation是驰豫么?    ( 1 2 ) (15/1366) xk6891 2010-08-05 2010-10-18 21:10:29 by 错落的光景
[Gaussian] 【求助】alpha与beta轨道 (3/639) bluejh 2010-10-18 2010-10-18 18:35:52 by yjcmwgk
[Gaussian] 【求助】高斯09算出的IRC怎么找到反应物和产物的构型数据?谢谢 (1/1099) lianzhenxia 2010-10-18 2010-10-18 14:43:51 by manson1998
[Gaussian] 【求助】怎么用Xftp把Gaussian输入文件上传到服务器 (1/800) zhangtianyun 2010-10-17 2010-10-18 08:42:35 by manson1998
[Gaussian] 【求助】两个研究对同一键的键长差多少才能叫符合 (5/538) forestwolf9291 2010-10-15 2010-10-18 00:16:53 by beefly
[Gaussian] 【讨论】Gaussian 轨道 (1/335) gaussian08 2010-10-17 2010-10-18 00:09:57 by sobereva
[量化新手 ] 【求助】几道英文量子化学题目。 (6/1086) 诸葛鳌 2010-10-14 2010-10-17 19:55:43 by 诸葛鳌
[Gaussian] 【求助】有关高斯View建模的问题 (0/980) 陈艳cy 2010-10-17 2010-10-17 14:58:03 by 陈艳cy
[Gaussian] 【求助】凝相 (5/825) lyy880530 2010-10-14 2010-10-17 10:56:55 by nancy-jj
[Gaussian] 【求助】求助gaussian计算出错,纠结中! (5/1408) jxzxm98 2010-10-16 2010-10-17 09:11:41 by heyo_123
[其他] 【原创+分享】dalton-2.0的编译配置 (12/1390) zhangguangping 2010-05-06 2010-10-16 23:46:02 by qzhaosdu
[Gaussian] 【求助】请问范德华体系的各种代表体系 (7/975) gothicfat 2010-10-15 2010-10-16 21:57:53 by gothicfat
[其他] 【求助】求 spartan的中文操作说明 ,英文的也行 (7/1096) yzhm78 2010-10-16 2010-10-16 20:08:53 by yzhm78
[Gaussian] 【求助】分子振动模式的标号的意思    ( 1 2 ) (10/2114) tiancj 2010-10-15 2010-10-16 17:00:23 by zhaojy008
[其他] 【求助】求可以显示氢原子各能级的源程序 (3/525) fangyongxinxi 2010-10-13 2010-10-16 15:10:45 by fangyongxinxi
[NBO/AIM] 【分享】GENNBO排队小程序 (评阅+5) (3/852) miaoskypop 2010-08-22 2010-10-16 15:08:01 by qzhaosdu
[Gaussian] 【整理】请问怎么在高斯虚原子上赋予电荷呢? (5/1255) chenxiankai 2010-09-23 2010-10-16 15:07:22 by qzhaosdu
[Gaussian] 【求助】优化后频率计算    ( 1 2 3 ) (25/1564) doublejin 2010-10-12 2010-10-16 11:07:41 by 陈艳cy
[Gaussian] 【求助】请教高斯计算静电势的问题 (1/2001) ronnie5031 2010-10-16 2010-10-16 10:48:45 by qzhaosdu
[Gaussian] [关贴]【求助】重金求助 (3/837) zyr3365754 2010-10-15 2010-10-16 08:44:30 by lihb734
[Molpro/ ] 【求助】谁有molpro哈 (0/274) sculhf 2010-10-15 2010-10-15 22:49:32 by sculhf
[Gaussian] 【讨论】我得忏悔,呜呜呜呜 (2/299) coolrainbow 2010-10-15 2010-10-15 21:19:21 by 3867826
[其他] 【求助】请问英文得“决速步”如何说!!!急 (2/507) yangzhaodi1978 2010-10-15 2010-10-15 20:51:01 by ykwang
[Molpro/ ] 【求助】优化结构时出现错误,请问原因 谢谢 (7/1287) gothicfat 2010-10-14 2010-10-15 13:10:32 by gothicfat
[Gaussian] 【求助】请各位达人帮看下这个输入文件有问题么?谢谢 (2/317) fanlitao20 2010-10-15 2010-10-15 12:11:30 by manson1998
[量化新手 ] 【求助】求一方法和基组 先谢 (0/260) fanlitao20 2010-10-15 2010-10-15 10:28:27 by fanlitao20
[Gaussian] 【求助】请问紫外可见光谱的实验数值可以与DFT计算的homo/lumo数值进行比对吗? (1/551) tcsn2174 2010-10-15 2010-10-15 09:31:22 by ykwang
[HyperCh ] 【求助】HyperChem 8.04 算出来的水分子中氢和氧的电荷单位是什么呀,谢谢 (2/673) 03155617021 2010-10-14 2010-10-15 08:47:20 by liuliyanatqx
[Gaussian] 【求助】势能面系间穿越的问题 (0/653) wangf811 2010-10-14 2010-10-14 23:19:37 by wangf811
[Gaussian] 【求助】超极化率单位a.u.与esu的换算因子 (1/2531) kanglz 2010-10-14 2010-10-14 20:56:13 by lihb734
[Gaussian] 【求助】拟合amber参数 (0/289) xinglaidor 2010-10-14 2010-10-14 16:58:50 by xinglaidor
[其他] 【求助】请问Al2O3的基础结构数据在哪里查询? (2/338) idliuqiong 2010-10-13 2010-10-14 16:40:34 by 玫瑰蜜
[Gaussian] 【求助】高斯计算 (6/825) convenient 2010-10-12 2010-10-14 16:11:17 by convenient
[Gamess/ ] 【求助】Q-Chem EOM-CCSD(dT) (6/1155) pinebj 2010-10-11 2010-10-14 10:04:26 by zhengpc3505
[Gaussian] 【求助】求gaussview for linux及其安装~~~谢谢~~~ (1/405) jin912 2010-10-13 2010-10-13 22:46:32 by abbott
[Gaussian] 【求助】溶剂化模型中关于溶剂的问题? (5/1947) lwg020810 2010-10-10 2010-10-13 21:59:31 by zhaojy008
[其他] 【求助】征人合作 (1/380) gzgzgz 2010-10-13 2010-10-13 20:26:32 by linzhongaiguo
[其他] 【求助】中国化学会青年化学奖!!这是什么奖 (2/595) 3867826 2010-10-13 2010-10-13 20:23:57 by calfwoo
[NBO/AIM] 【求助】新手求助 (2/308) juencai 2010-10-11 2010-10-13 18:34:05 by juencai
[量化新手 ] 【讨论】反应路径中的频率问题 (0/195) dreamyeye 2010-10-13 2010-10-13 15:38:35 by dreamyeye
[Gaussian] 【求助】.chk文件找不到 (2/1212) 某马甲 2010-10-12 2010-10-13 14:48:00 by hliu
[Gaussian] 【求助】过渡态搜索问题 (8/1985) wzjxq 2010-10-09 2010-10-13 12:48:26 by fatpig8832
[Gaussian] 【求助】四川大学谁做计算的?    ( 1 2 ) (13/2723) 3867826 2010-10-09 2010-10-13 08:30:18 by fangyongxinxi
[Gaussian] 【讨论】guess=read和guess=(read,only)产生的波函数一样不 (6/756) tiechong 2010-10-09 2010-10-13 02:42:53 by sobereva
[Gaussian] 【求助】求助pcm模型溶剂半径问题 (0/428) xixi1007 2010-10-12 2010-10-12 19:04:50 by xixi1007
[Gaussian] 【求助】那位朋友给我找文献一篇 (2/243) liu_fl 2010-10-12 2010-10-12 15:24:34 by erylingjet
[Gaussian] 【求助】微溶化问题 (1/326) dragonli 2010-10-11 2010-10-12 14:57:36 by manson1998
[其他] 【求助】求GaussSun的安装件 (1/351) lixue510 2010-10-12 2010-10-12 12:33:57 by abbott
[其他] 【求助】麻烦高手们看看如何确定气体AsO的分子轨道 (0/273) feass2 2010-10-12 2010-10-12 09:09:40 by feass2
[Gaussian] 【求助】审稿人问题 (1/364) nanasj 2010-10-11 2010-10-11 21:29:00 by sobereva
[Gaussian] 【求助】求助载流子(电子,空穴)迁移速率应该怎么计算? (0/828) lwg020810 2010-10-11 2010-10-11 20:05:10 by lwg020810
[Gaussian] 【求助】如何对二面角进行势能面扫描 (2/1035) smz2008 2010-10-11 2010-10-11 18:49:57 by jiewei
[Gaussian] 【讨论】H-BEA分子筛优化后结果和文献不一样,是怎么回i事?高手指点一下 (4/1032) tangbaowei 2010-06-10 2010-10-11 18:09:33 by tangbaowei
[Gaussian] 【求助】求助哪位大侠帮我分析下电子密度差分图    ( 1 2 ) (16/3288) zhilv 2010-10-09 2010-10-11 16:26:59 by zhilv
[Semi-em ] 【讨论】关于caesar软件的使用 (1/851) linhua0402313 2010-06-16 2010-10-11 10:34:46 by juloong
[量化新手 ] [关贴]【求助】多光子电离 (0/202) hangmuyang 2010-10-11 2010-10-11 09:38:41 by hangmuyang
[其他] 【求助】origin拟合后找到对应点值 (0/266) shinee 2010-10-11 2010-10-11 09:18:23 by shinee
[Gaussian] 【求助】自旋设置 (5/1134) mickey381 2010-10-09 2010-10-11 01:25:28 by sobereva
[其他] 【求助】MS使用的问题 (1/402) weinazh 2010-10-09 2010-10-10 18:21:27 by jiewei
[Gaussian] 【求助】pdb文件转换成gjf文件问题 (4/2263) sunzhiguo 2010-10-09 2010-10-10 14:55:05 by sunzhiguo
[量化图形 ] 【求助】用GV打开的文件有大小限制吗?【问题已解决】 (3/629) quantumor 2010-10-09 2010-10-10 09:36:19 by zhangmt
[Gaussian] 【求助】请教 (6/447) mickey381 2010-10-08 2010-10-10 07:52:30 by zhangmt
[Gaussian] 【求助】各位高手如何整理高斯结果的? (6/1041) hxy366 2010-10-09 2010-10-10 07:40:25 by emc2
[Gaussian] 【求助】求L9999报出,比较好的解决方法。    ( 1 2 ) (11/1249) 若诗 2010-09-27 2010-10-09 21:44:23 by 若诗
[其他] 【求助】求crystal代码 (金币≥1000)(2/38) ice_rain 2010-10-08 2010-10-09 16:58:04 by ice_rain
[Gaussian] 【求助】gv中数字能否调大点 (2/273) wst129 2010-10-09 2010-10-09 10:46:21 by manson1998
[Gaussian] 【讨论】高斯优化时出错 open of exec.fil failed 怎么处理? (0/168) 流放二号 2010-10-09 2010-10-09 08:41:50 by 流放二号
[Gaussian] 【求助】大虾们请进,高斯中fchk文件出错 (3/1094) penghcp 2010-10-08 2010-10-09 05:57:32 by tiechong
[Gaussian] 真是怪了 (0/186) tiechong 2010-10-08 2010-10-08 21:39:21 by tiechong
[Gaussian] 【讨论】加显性水和加溶剂模型,如PCM的效应是一样的吗? (1/442) xiafuting 2010-10-08 2010-10-08 21:22:14 by quantumor
[Gaussian] 【求助】Benson’s additivity rules是一个计算热力学数据的软件吗? (1/382) 314202528 2010-10-08 2010-10-08 20:57:42 by coolrainbow
[Gaussian] 【求助】用Gaussian03中的Field关键词加电场计算的结果如何分析? (0/927) crystal0714 2010-10-08 2010-10-08 19:02:38 by crystal0714
[量化图形 ] 【求助】这样的3D图 matlab能做出来么 (0/615) penghcp 2010-10-08 2010-10-08 18:48:32 by penghcp
[Gaussian] 【求助】如何用高斯算发射谱,有例子吗? (4/640) huangshp 2010-10-07 2010-10-08 14:08:10 by gyli
[其他] 【求助】kinetics 和 dynamics 有什么区别啊?~~ (2/947) mmjjmmjj 2010-10-08 2010-10-08 11:39:00 by zhongcm
[ADF/Dal ] 【求助】ADF优化结构遇到的问题 (3/574) stormfly 2010-10-08 2010-10-08 11:08:17 by calfwoo
[Gaussian] 【求助】高斯基组输入求助 (1/414) lingznpmg 2010-09-24 2010-10-08 09:25:19 by gougaozhan
[Gaussian] 【求助】gaussian算td时l801 (3/893) xiaoxiao136 2010-10-03 2010-10-08 09:21:40 by xiaoxiao136
[Gaussian] 【求助】chk文件转换成fchk时出现下列错误,请大家帮帮忙看看怎么回事 (1/729) mengyan142 2010-10-04 2010-10-08 09:16:18 by gougaozhan
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