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[热点] 基金申报 zhailichao 2026-01-17 刚刚
[Gaussian] [已完结]加速单点能计算 (4/1074) wangsihang 2013-04-18 2013-04-18 15:43:50 by wangsihang
[NBO/AIM] [已完结]过渡金属配位 (2/918) lmingshu 2013-04-17 2013-04-18 15:07:56 by xyz7819227
[Gaussian] [已完结]想在Gaussian程序包里面找公式应该怎么做? (2/261) 王小抠儿 2013-04-15 2013-04-18 10:16:05 by 王小抠儿
[其他] [已完结]cif转化成pdf格式 (4/1404) slowly 2013-04-17 2013-04-18 09:50:31 by yalefield
[Gaussian] [已完结][关贴]帮忙算能量(Gaussian)    ( 1 2 ) (14/918) mfyoung 2013-04-15 2013-04-17 22:32:36 by xifan520
[Molpro/ ] [已完结]自旋轨道耦合作用 (3/1136) xokcsgy 2013-04-17 2013-04-17 22:06:52 by 94368373
[Gaussian] [已完结]反应物,过渡态,和生成物能量 (5/1843) 119243775 2013-04-17 2013-04-17 21:51:21 by marson
[Gaussian] [已完结]TDDFT激发态 (2/328) luojin7653 2013-04-15 2013-04-17 15:14:17 by flyonsea
[其他] [已完结]二配位结构 (4/435) 丁秋月 2013-04-15 2013-04-17 08:40:06 by 丁秋月
[Gaussian] [已完结]收敛问题,这个可以有? (3/667) 119243775 2013-04-16 2013-04-17 08:14:18 by jiameiye
[Gaussian] [已完结]金属原子 自旋多重度设定 (6/2033) G03W 2012-08-17 2013-04-17 07:42:52 by ACSI
[NBO/AIM] [已完结]AIM分析求助! (1/365) zm_tbw 2013-04-15 2013-04-16 21:00:37 by sobereva
[Gaussian] [已完结]AlnPt (n=1-15) 团簇如何用高斯计算它的反应的活化能? (8/1095) zxpersist 2013-04-14 2013-04-16 20:59:09 by dicpwbx
[Gaussian] [已完结]频率校正因子 (2/1227) huilovezhe 2013-04-11 2013-04-16 19:58:25 by marson
[Gaussian] [已完结]gaussian算高对称性分子的非谐性频率出错 (0/211) xixi1007 2013-04-16 2013-04-16 17:02:56 by xixi1007
[Gaussian] [已完结]如何用高斯软件计算分子间作用力? (6/3824) Red_Andy 2013-03-10 2013-04-16 11:00:24 by yongleli
[HyperCh ] [已完结][关贴]nwchem可以在win7 32位的操作系统下编译吗? (0/392) yaochuang 2013-04-16 2013-04-16 09:17:51 by yaochuang
[文章故事] [已完结]文章中的结构命名 (0/366) 丁秋月 2013-04-16 2013-04-16 09:12:16 by 丁秋月
[量化图形 ] [已完结]什么软件能画出原子上带矢量(箭头)的结构图? (3/1242) ikea1984 2013-04-13 2013-04-15 20:15:11 by njn0516
[Gaussian] [已完结]L1112错误 (3/535) tianwenk 2013-04-15 2013-04-15 16:28:38 by tianwenk
[Gaussian] [已完结]求助如何确定团簇分子的几何构型 (4/673) skywyy2011 2013-04-13 2013-04-15 16:01:55 by skywyy2011
[Gaussian] [已完结]高斯计算中的溶剂效应问题 (2/1331) 笨笨熊2号 2013-04-10 2013-04-15 15:06:17 by 笨笨熊2号
[个人文集] [已完结]什么是磨拉石盆地呢? (5/900) 学员23fyuf 2013-04-10 2013-04-15 13:36:36 by heiland
[Gaussian] [专家] [已完结]求问一个内存加载不一致的问题 (1/443) jiewei 2013-04-15 2013-04-15 12:39:35 by jiewei
[量化图形 ] [已完结]gaussview观察scan三维图的问题 (2/1340) 312080310 2013-04-15 2013-04-15 11:26:28 by 312080310
[Gaussian] [已完结]为什么此作业提交不了?segmentation violation错误    ( 1 2 ) (10/2447) luyang_982 2013-03-27 2013-04-15 10:24:38 by 迟小二儿
[Gaussian] [已完结]怎么用高斯计算配合物的荧光性质 (4/1074) 769148574 2013-04-11 2013-04-15 09:44:21 by 769148574
[ChemOff ] [已完结]MOPAC 运行后错误 (1/746) leonlu 2013-04-14 2013-04-14 22:29:39 by mangonel
[Gaussian] [已完结]写文章时不同结构的同分异构体如何命名 (3/726) 丁秋月 2013-04-12 2013-04-14 21:57:10 by 丁秋月
[Gaussian] [已完结]环己烷不同构象之间活化能转化 (2/1141) cookjin 2013-04-14 2013-04-14 21:35:23 by cookjin
[Gaussian] [已完结]G03 CIS激发态优化 (9/1073) sjc947440689 2013-04-07 2013-04-14 21:01:22 by zyhappy
[Gaussian] [已完结]求助有关高斯计算激发态能量准确度问题 (6/1792) abraham89 2013-04-02 2013-04-14 20:24:29 by zyhappy
[Gaussian] [已完结]铝铂双金属团簇的生长机理如何用动力学解释 (2/552) zxpersist 2013-04-12 2013-04-14 14:39:29 by zxpersist
[Gaussian] [已完结]Gaussian03算DFT-D (1/315) wangsihang 2013-04-13 2013-04-14 12:43:00 by yongleli
[NBO/AIM] [已完结]两种方法的nbo不一样 (0/603) gaomeng12 2013-04-09 2013-04-14 09:58:15 by gaomeng12
[NBO/AIM] [已完结]在进行AIM计算后的环鞍点存在问题 (0/350) 梦之蓝liu 2013-04-10 2013-04-14 09:56:51 by 梦之蓝liu
[其他] [已完结]求助,有谁能提供碳的能带结构图 啊。 (0/477) 果果红了 2013-04-10 2013-04-14 09:55:02 by 果果红了
[Gaussian] [已完结]计算NMR有校正因子吗 (6/1483) xhz1967 2012-04-11 2013-04-14 09:50:28 by xt_llw
[Gaussian] [已完结]关于优化结构和NMR计算的基组选择问题 (8/1609) celine蔡 2013-03-22 2013-04-13 19:59:14 by sobereva
[其他] [已完结]LCAO-MO近似。关于交换积分和重叠积分 (3/2468) chiyuemo 2013-04-13 2013-04-13 15:36:05 by yongleli
[Gaussian] [已完结][关贴]如何免费下载和有效地使用高斯量化软件 (2/1290) taxoly 2012-11-24 2013-04-13 14:50:18 by taxoly
[其他] [已完结]请教下磁盘的问题    ( 1 2 ) (14/1256) 萱月琪琪 2013-03-31 2013-04-13 12:30:35 by 萱月琪琪
[Gaussian] [已完结]用ccsd(t) /aug-cc-pVTZ 算单点能 死在l804,请问如何解决? (3/893) renhe998 2012-09-15 2013-04-13 11:16:46 by marson
[Gaussian] [已完结]谁能告诉我哪里错了?    ( 1 2 ) (13/1580) luyang_982 2013-04-10 2013-04-13 11:14:29 by luyang_982
[Gaussian] [已完结]为何不能产生wfn文件? (2/788) ZJboy 2013-04-12 2013-04-12 20:30:26 by ZJboy
[文章故事] [已完结]求推荐期刊 (6/1118) sunzhiguo 2013-04-02 2013-04-12 12:40:06 by bobvan
[其他] [已完结][关贴]求Li2O标准摩尔生成焓 (0/583) CDSCG 2013-04-12 2013-04-12 10:39:23 by CDSCG
[NBO/AIM] [已完结]NBO与Mulliken计算得到的spin分布很接近,有没有什么深层次原因? (4/1137) yanrding 2013-04-11 2013-04-12 08:58:29 by zhanghui2013
[量化图形 ] [已完结]如何用GV画出二茂铁 (2/562) 记忆微笑 2012-04-09 2013-04-11 12:10:32 by ririgay
[Gaussian] [已完结]density=transition=1的问题 (1/383) 六世之爱 2013-04-09 2013-04-11 11:39:54 by ggdh
[Gaussian] [已完结]求助:高斯计算激发态复合物和自由基对 (5/1322) abraham89 2013-04-07 2013-04-11 11:37:16 by ggdh
[Linux应 ] [已完结]linux命令问题 (4/945) 萱月琪琪 2013-04-08 2013-04-11 11:09:17 by 萱月琪琪
[Gaussian] [已完结]优化结构的log文件中出现了四个yes但最后却又出现了一个no? (2/1095) F-22猛禽 2013-04-11 2013-04-11 09:52:20 by lingzhi901
[其他] [已完结]雅虎邮箱上传下载附件出现问题--求助 (3/1112) chunxiang 2012-12-11 2013-04-11 08:19:56 by chunxiang
[Molpro/ ] [已完结]关于frozen和inactive选取 (7/1113) xokcsgy 2013-04-07 2013-04-10 20:13:34 by beefly
[Multiwfn] [已完结]Compaq Visual Fortran 6.5编译Multiwfn出错 (1/639) chengcl018 2013-04-10 2013-04-10 17:41:43 by sobereva
[Molpro/ ] [已完结]molpro 计算求助 (1/537) yml956 2013-03-12 2013-04-10 17:14:55 by yml956
[Molpro/ ] [已完结](新手上路)molpro 加入av6z时出现的错误,cc-pv6z时正常运行 (5/826) yml956 2012-12-07 2013-04-10 14:18:25 by yml956
[Molpro/ ] [已完结]The problem occurs in zmatrix,molepro的错误提示 (2/1174) yml956 2012-12-10 2013-04-10 14:06:29 by yml956
[Gaussian] [已完结]【求助】使用溶剂华模型TDDFT时,需要使用同样的溶剂化条件下优化后的分子结构吗? (5/751) zky322003 2013-04-09 2013-04-10 11:37:49 by ggdh
[Gaussian] [已完结]计算BP-D3使用什么关键词 (1/465) 心声下载 2013-04-09 2013-04-10 01:02:13 by yongleli
[Gaussian] [已完结]HOMO与HUMO的相关信息查找 (3/769) 柳誉 2013-04-08 2013-04-09 22:16:54 by 548698276
[量化新手 ] [已完结]defect-mediated anchoring (0/644) 白发魔女 2013-04-09 2013-04-09 21:24:36 by 白发魔女
[Gaussian] [已完结]审稿人意见 (1/345) sanshi85 2013-04-08 2013-04-09 21:13:55 by ggdh
[Gaussian] [已完结]求助计算阴离子染料的电荷和多重度设置 (4/620) abraham89 2013-04-09 2013-04-09 20:44:16 by ggdh
[量化新手 ] [已完结]新手请教高斯计算问题 (0/423) 日光倾城echo 2013-04-09 2013-04-09 16:49:39 by 日光倾城echo
[其他] [已完结]静电和氢键作用力!求大神指点 (7/3402) 午夜魔兰 2013-04-07 2013-04-09 03:31:47 by sobereva
[ADF/Dal ] [已完结]x-win调用adf求解 (1/423) 一抹秋红 2013-04-08 2013-04-09 00:18:05 by beefly
[其他] [已完结]求助!编辑这句话是什么意思? (6/673) xiaoguang007 2013-04-08 2013-04-08 21:15:23 by xiaoguang007
[Gaussian] [已完结]Gaussian计算成盐的羧酸类化合物的计算方法?! (1/196) xt_llw 2013-04-08 2013-04-08 19:57:28 by stalart
[Gaussian] [已完结][关贴]紫外和荧光光谱计算,有关激发态问题 (1/451) celine蔡 2013-04-08 2013-04-08 19:56:23 by stalart
[Gaussian] [已完结]pop=(nbo,savemixed) 关键字作用 (3/1815) luojin7653 2012-12-02 2013-04-08 19:33:01 by foreverhaozi
[Gaussian] [已完结]gauss服务器计算出现溢出,L1110错误,求助 (4/1355) 毛毛虫_ 2013-01-14 2013-04-08 16:57:45 by 毛毛虫_
[Gaussian] [已完结]高斯不能运行 怀疑权限问题 (3/1080) hellogagaga 2013-04-08 2013-04-08 16:19:20 by hellogagaga
[Gaussian] [已完结]高斯计算金属团簇单点能,用ccsd(t)要考虑自旋污染的影响吗? (3/805) 伟明 2013-04-07 2013-04-08 14:03:18 by 伟明
[Gaussian] [已完结]本人想学习Linux的使用 包括服务器的维护和调试,如何下手 (8/1589) lixiaona158 2013-02-06 2013-04-08 10:14:33 by 风间的记忆
[Gaussian] [已完结]ZnI2气态的定压比热容怎么得到 (0/621) xuzemin 2013-04-08 2013-04-08 10:00:07 by xuzemin
[其他] [已完结]S原子的半径是多少?什么书籍上可以查到呢?谢谢啦! (6/2779) xiaopangtui 2013-03-25 2013-04-07 16:19:05 by sobereva
[Gaussian] [已完结]高斯小问题 求解 (9/1309) liushuang16 2013-04-05 2013-04-07 12:54:58 by liushuang16
[其他] [已完结]求助一篇文献 (0/205) CMLY 2013-04-07 2013-04-07 11:05:01 by CMLY
[其他] [已完结]比较法测荧光量子产率的计算 (0/1283) yzzhou2011 2013-04-07 2013-04-07 08:37:59 by yzzhou2011
[Gaussian] [已完结]重叠布居电荷的划分问题 (2/766) klaus1987 2013-04-06 2013-04-06 23:32:00 by sobereva
[Gaussian] [已完结]介电常数 (0/363) lmingshu 2013-04-06 2013-04-06 22:09:30 by lmingshu
[其他] [已完结]持币求chin. j. chem. phys.投稿模板word(10金币)或latex(20金币) (0/337) 独唱团 2013-04-06 2013-04-06 21:39:05 by 独唱团
[其他] [已完结]CASSCF完全活化空间自洽场方法介绍 (0/1973) CMLY 2013-04-06 2013-04-06 21:14:06 by CMLY
[Gaussian] [已完结]高斯优化小问题 (7/749) 华丽丽19605 2013-04-04 2013-04-06 20:51:11 by 华丽丽19605
[Gaussian] [已完结]SAC-CI方法说明和输入文件设置 (2/460) CMLY 2013-04-04 2013-04-06 19:26:39 by CMLY
[其他] [已完结]电子容易受扰动的表征 (4/449) xxjiang 2013-04-05 2013-04-06 18:12:19 by xxjiang
[NBO/AIM] [已完结]量化计算出的价态偏低很多,正常吗?? (9/1115) zhaoyxcas 2013-03-28 2013-04-06 09:32:44 by yongleli
[量化新手 ] [已完结]Convergence failure -- run terminated. (4/4741) chinasd.sl 2012-03-18 2013-04-06 06:36:28 by 梦话
[量化新手 ] [已完结]求教H2S2的电子亲和能和电离能 (0/342) 孤鹤 2013-04-05 2013-04-05 22:29:31 by 孤鹤
[其他] [已完结]求助单位转换1eV=?KHz (6/1880) hxq2592843 2012-01-19 2013-04-05 21:49:48 by zhangzhaozw
[Molpro/ ] [已完结]molcas的格式有什么基本要求? (4/631) 最后的张起灵 2013-03-27 2013-04-05 21:05:15 by 最后的张起灵
[其他] [已完结]如何计算原子轨道能级?希望大家给以指导,谢谢 (3/1810) 迷茫的小飞侠 2013-04-03 2013-04-05 21:01:48 by 迷茫的小飞侠
[其他] [已完结][关贴]CAJ文件关联不上 (2/1295) 依然怜悯 2013-04-04 2013-04-05 19:45:39 by 依然怜悯
[其他] [已完结]求助-量化投稿问题 (4/680) ww1987 2013-04-04 2013-04-05 18:44:43 by 飞行鸟
[Gaussian] [已完结]Gaussian 做TD,跃迁态中存在反向跃迁,作何解?(已完结) (0/285) 思雨G十年 2013-04-05 2013-04-05 16:35:49 by 思雨G十年
[Gaussian] [已完结]存在原子转移的分子怎么添加溶剂化效应 (7/1204) shenailin 2011-05-29 2013-04-05 02:21:01 by spearous
[Gaussian] [已完结]请问什么是赝势定义? (1/486) yangwenpeng 2013-04-04 2013-04-04 22:14:41 by stalart
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