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[热点] 面上项目申报 Tide man 2026-02-07 刚刚
[Molpro/ ] [已完结]谁有64位molpro单机版,1225457175@qq.com,将不胜感激 (0/472) 长风_破浪 2013-08-29 2013-08-29 14:25:24 by 长风_破浪
[Gaussian] [已完结]激发态 激发能的问题 (3/486) 铁甲威虫 2012-10-23 2013-08-29 12:25:21 by sdjisuan
[其他] [已完结]分子对称数 (1/1383) meihui1023 2013-08-28 2013-08-29 07:15:55 by jerkwin
[其他] [已完结]电子密度图 (1/532) 快乐至上7868 2013-08-28 2013-08-28 19:02:33 by sobereva
[Gaussian] [已完结]GV无法读取out文件时怎么回事? (4/570) 白发魔女 2013-08-25 2013-08-27 20:21:06 by 白发魔女
[其他] [已完结]谁有Cp4V4(CO)5和Cp4V4(CO)6的实验值 方面的文献? (0/283) 李路lulu 2013-08-27 2013-08-27 16:44:57 by 李路lulu
[其他] [已完结]dftb中默认温度是0K,计算单点能怎么设置温度呢? (2/1715) 毛毛虫_ 2013-08-22 2013-08-27 13:08:38 by 毛毛虫_
[Linux应 ] [已完结]求助安装XP和redhat6.0linux双系统后boot.ini和menu.lst文件一份,最好是grub引导 (0/215) tangbaowei 2013-08-27 2013-08-27 12:34:08 by tangbaowei
[个人文集] [已完结]求高斯03 (1/361) tsljs 2013-08-24 2013-08-27 12:21:12 by chr0247
[Gaussian] [已完结]需03高斯 (2/324) tsljs 2013-08-27 2013-08-27 11:26:13 by chr0247
[Molpro/ ] [已完结]请帮忙看看,molpro在集群上提交老出错 (1/501) 长风_破浪 2013-08-26 2013-08-26 15:32:08 by pwzhou
[Gaussian] [已完结]利用Gaussian计算速率系数 (1/733) wangsihang 2013-08-25 2013-08-26 12:29:38 by zhongshidaxt
[Gaussian] [已完结]跑IRC,我设置forward跑60个点,为啥只跑了50个点就停了? (2/871) skywyy2011 2013-08-25 2013-08-26 11:55:30 by skywyy2011
[Gaussian] [已完结]优化出错 Error termination via Lnk1e in /root/g03/l202 (2/1532) lxhlxh052c 2012-10-30 2013-08-26 06:41:00 by lilachi
[Linux应 ] [已完结]Linux系统下GMIN软件安装及使用 (3/1344) gongyiweimu 2012-07-26 2013-08-26 05:52:02 by tengh
[Gaussian] [已完结]g09频率续算l1错误 (3/588) 蠢蠢欲动 2013-08-24 2013-08-25 07:50:42 by hairan
[Gaussian] [已完结]过渡态 (4/707) 兔子lizzy 2013-08-22 2013-08-25 07:41:11 by 飞行鸟
[Gaussian] [已完结]用高斯怎么得到下图中激发态的所有信息(主要是具体的轨道能级数值) (3/1340) huibinsun 2013-08-20 2013-08-24 16:02:00 by 迷茫的小飞侠
[量化图形 ] [已完结]分子作用能中diagonal term和cross-coupling term是什么意思。 (0/529) force-79469 2013-08-24 2013-08-24 14:44:09 by force-79469
[其他] [已完结]求QCPE下载帮助或共享POAV2 (1/2335) youthcould 2013-08-15 2013-08-24 14:40:36 by zhangji3013
[量化新手 ] [已完结]苯炔初始结构怎样画?新手求助 (4/804) 日光倾城echo 2013-08-21 2013-08-24 11:44:43 by sobereva
[Gaussian] [已完结]利用TDDFT在优化基础上做激发态性质计算,得到的激发态能级是怎么来的。 (5/1769) moonvampire1 2013-08-20 2013-08-24 11:15:28 by zhuyunfy
[Gaussian] [已完结]gaussian能量优化这种图怎么得到的呢 (2/670) 29050801 2013-08-22 2013-08-23 10:14:03 by 29050801
[Gaussian] [已完结]Gaussian能否扫描偶极矩?    ( 1 2 ) (10/1153) calebby 2013-08-19 2013-08-22 21:43:52 by sobereva
[Multiwfn] [已完结]能量分解 (7/2440) 768805354 2013-08-20 2013-08-22 10:35:32 by sobereva
[Gaussian] [已完结]控制轨道和坐标 (1/309) sujialing 2013-08-21 2013-08-21 17:38:16 by sujialing
[Gaussian] [已完结][关贴]关于二面角同步逐步计算的问题 (3/375) gzhbingren 2013-08-20 2013-08-21 08:54:00 by stevenabing
[其他] [已完结][关贴]名词解释 (3/1844) 感恩的心yhy 2013-08-20 2013-08-21 08:52:07 by 感恩的心yhy
[Gaussian] [已完结]什么是自由基反应的 roaming transition state (0/382) t13340033021 2013-08-20 2013-08-20 16:52:01 by t13340033021
[Gaussian] [已完结]MC-QCISD双水平校正能量,计算不出来,总出现l804错误,急急急! (0/185) ping_liu 2013-08-20 2013-08-20 16:15:12 by ping_liu
[Gaussian] [已完结]pdb文件在高斯中打开有问题 (2/1449) pq33714 2013-08-19 2013-08-20 11:00:46 by pq33714
[其他] [已完结]求量子化学分子自洽场计算推导 (3/794) NaNa112233 2013-06-26 2013-08-20 01:01:07 by 卡开发发
[量化图形 ] [已完结]怎么用Multiwfn做拉普拉斯电荷分布图 (3/2523) 左边_在左边 2013-08-18 2013-08-19 19:20:54 by sobereva
[Gaussian] [已完结]电荷密度分布图 (4/6221) anzhongfu 2013-08-18 2013-08-18 21:13:53 by 飞行鸟
[Gaussian] [已完结]请问对金属钯用什么基组好? (1/351) liweiyi123456 2013-08-17 2013-08-17 19:03:19 by hairan
[Gaussian] [已完结]ONIOM计算中输入文件准备的问题 (1/1121) Twitter 2013-06-27 2013-08-17 16:00:39 by ykwuya
[Gaussian] [已完结]TD-DFT能不能计算双重态吸收谱? (0/350) zhangji3013 2013-08-16 2013-08-16 20:51:14 by zhangji3013
[ChemOff ] [已完结]CheDraw 能模拟混合物产生的氢键吗? (0/699) hjstyut 2013-08-16 2013-08-16 15:40:36 by hjstyut
[Gaussian] [已完结]Wittig反应四圆环开环,中间体到裂环的过渡态能垒是负的怎么解释。 (8/1576) zzu7788321 2013-08-12 2013-08-16 15:26:41 by fatpig8832
[Gaussian] [已完结]用高斯做M06-2X计算时,总是出错,怎么办? (1/1106) lzhw36320 2013-08-12 2013-08-16 15:22:00 by fatpig8832
[Gaussian] [已完结]Kamlet-Taft 参数的一些问题 (0/1718) xiao桂子 2013-08-16 2013-08-16 09:42:33 by xiao桂子
[其他] [已完结]CBS (1/450) cj陈娇 2013-07-14 2013-08-16 09:09:08 by 清新俊逸
[Molpro/ ] [已完结]单点能 (1/634) cj陈娇 2013-07-08 2013-08-16 09:07:50 by 清新俊逸
[Molpro/ ] [已完结]哪位好心人下篇文献 ?非常感谢 (1/489) 长风_破浪 2013-08-14 2013-08-16 09:02:57 by tianwenk
[Gaussian] [已完结]优化好的结构中出现一些奇怪的键 (0/241) goodmood660 2013-08-15 2013-08-15 20:52:59 by goodmood660
[Gaussian] [已完结]为什么我设置优化次数为600次输出文件还是只优化了100次 (3/312) skywyy2011 2013-08-15 2013-08-15 19:17:09 by skywyy2011
[HyperCh ] [已完结]NWChem 如何单机多核心并行 (9/1818) wangth0921 2012-02-10 2013-08-15 14:44:43 by jkfdhgsk
[Gaussian] [已完结]结构搭建    ( 1 2 3 ) (21/2315) zhulty 2011-05-06 2013-08-15 13:20:17 by yjcmwgk
[HyperCh ] [已完结]使用编译好的nwchem6.0,出现command not found。 (6/1215) hee_csu 2013-08-13 2013-08-15 11:59:43 by hee_csu
[Gaussian] [已完结][关贴]TD运算了48小时,请教目前的状态是否正常 (0/230) snake3208 2013-08-15 2013-08-15 10:39:16 by snake3208
[Gaussian] [已完结]TDDFT方法计算旋光出错,求指点 (0/429) snake3208 2013-08-14 2013-08-14 19:29:17 by snake3208
[Gaussian] [已完结][关贴]MP2优化过渡态结构不收敛 (7/929) gongxd325 2013-08-11 2013-08-14 17:24:22 by t13340033021
[Gaussian] [已完结]什么情况用HF能量 什么情况使用频率分析的得出的那几个能量? (0/319) t13340033021 2013-08-14 2013-08-14 09:53:21 by t13340033021
[Gaussian] [已完结]QST2优化时反应物分子间保持多少距离 (0/294) skywyy2011 2013-08-13 2013-08-13 16:03:36 by skywyy2011
[Gaussian] [已完结]请问哪里可以买到高斯计算的平台?? (7/1103) shl_shl 2013-08-07 2013-08-13 10:34:54 by shl_shl
[Molpro/ ] [已完结]求高手指点molpro混合基组的输入 (4/1625) ZDBWHZ 2013-08-09 2013-08-13 08:43:10 by ZDBWHZ
[Gaussian] [已完结]优化结果判断方法 (2/363) 可米kemi 2011-12-04 2013-08-13 08:11:05 by 29050801
[其他] [已完结]关于量化一句英文,求准确翻译 (1/497) yangruyiyantai 2013-08-12 2013-08-12 20:54:31 by 568286346
[Gaussian] [已完结]过渡态 (8/894) 兔子lizzy 2013-08-05 2013-08-12 16:26:32 by 兔子lizzy
[Gaussian] [已完结]用DPF CAM-B3LYP方法计算极化率的输入文件要怎么写 (0/502) 782582076 2013-08-12 2013-08-12 12:14:41 by 782582076
[Gaussian] [已完结][关贴]水的生成焓如何算 (1/1918) 156128305 2013-08-12 2013-08-12 11:03:10 by benzheng1986
[Gaussian] [已完结]求助:分子对称数 (0/217) meihui1023 2013-08-12 2013-08-12 10:46:02 by meihui1023
[Gaussian] [已完结]求助:Gaussian计算二面角势能面遇到的奇怪问题? (1/595) calebby 2013-08-10 2013-08-11 13:19:08 by 568286346
[Gaussian] [已完结]激发态溶剂效应 (0/271) zml2009 2013-08-11 2013-08-11 11:07:47 by zml2009
[Gaussian] [已完结]高斯频率续算restart时出现Error termination in NtrErr: 错误···求大神 (5/1356) 蠢蠢欲动 2013-08-08 2013-08-10 18:51:49 by 紫电
[Gaussian] [已完结][关贴]2070怎么处理 (3/566) 羊倌 2013-08-09 2013-08-10 04:49:07 by 羊倌
[Gaussian] [已完结][关贴]计算报错l999 (1/678) 曼宁不言 2013-08-09 2013-08-09 11:02:56 by abdoman
[Gaussian] [已完结]gaussian计算OH自由基 (1/1692) 淡水浮萍 2013-08-08 2013-08-08 18:34:59 by t13340033021
[量化新手 ] [已完结]态密度图零点能位置处在空轨道对吗? (1/575) hongsemenghuan 2013-08-06 2013-08-07 23:39:23 by gmy1990
[量化新手 ] [已完结]量化计算的能带数据怎么解释? (0/349) hongsemenghuan 2013-08-06 2013-08-07 22:33:08 by hongsemenghuan
[Gaussian] [已完结]关于计算出来的原子轨道,怎样算某个原子对前线轨道的贡献 (0/906) lingzg2007 2013-08-04 2013-08-07 22:30:56 by lingzg2007
[Gaussian] [已完结]求教分子轨道、静电势的有关问题 (评阅+199) (7/1030) 羊倌 2013-08-05 2013-08-07 19:51:26 by oyljw
[Gaussian] [已完结]求高手解惑,小弟感激不尽! (2/501) calebby 2013-08-06 2013-08-07 18:11:56 by calebby
[Gaussian] [已完结]请问AIM是Gaussian自带的软件吗? (2/393) yyqlxa 2013-08-01 2013-08-07 12:00:33 by yyqlxa
[Gaussian] [已完结]逼近收敛,但是就是不收敛,求助高手    ( 1 2 ) (13/2202) skysky112211 2013-07-25 2013-08-07 10:39:56 by 丁艳花
[Gaussian] [已完结]请教计算一下萤石结构CeO2的拉曼光谱 (1/606) dtluym 2013-08-06 2013-08-07 08:23:20 by 156128305
[Turbomo ] [已完结]RIMP2 (2/639) cj陈娇 2013-06-07 2013-08-06 14:47:24 by zq84229
[Gaussian] [已完结]分子缺陷形成能怎样计算? (2/381) hongsemenghuan 2013-08-05 2013-08-06 14:40:46 by lxhcxw
[Gaussian] [已完结]单线态和三线态的理论计算 (0/662) renjun1989 2013-08-06 2013-08-06 11:26:43 by renjun1989
[Gaussian] [已完结]过渡态 多反应物,多产物输入问题 (1/560) daniell251 2013-08-06 2013-08-06 07:34:31 by 568286346
[Gaussian] [已完结]求助:请问怎样在GAUSSIAN的输出文件中查看轨道的组成成分及系数 (7/2389) suosuosky 2013-07-18 2013-08-05 16:52:10 by suosuosky
[量化图形 ] [已完结]求一份 Mac 版本的 Gaussview (8/3349) taoyunwen 2013-08-02 2013-08-05 16:01:28 by superfan
[Gaussian] [已完结]Gaussian09 linux opt + freq 计算出错【求助】 (3/544) longwen36 2013-08-04 2013-08-05 11:37:12 by longwen36
[Gaussian] [已完结][关贴]哪位朋友能把这个数据表转化为Excel 工作表    ( 1 2 ) (14/1032) 羊倌 2013-08-02 2013-08-05 08:51:51 by 羊倌
[Gaussian] [已完结]用GV画分子轨道遇到这种错误怎么解决? (4/669) hongsemenghuan 2013-08-04 2013-08-04 14:20:10 by 飞行鸟
[Gaussian] [已完结]求助 (5/449) 李晓绒 2013-08-01 2013-08-04 14:19:28 by 李晓绒
[Gaussian] [已完结][关贴]标准焓如何算 (2/432) 156128305 2013-08-04 2013-08-04 11:20:20 by 156128305
[其他] [已完结]sybyl运行中出现的问题 (0/417) ZCtianya 2013-08-04 2013-08-04 10:26:40 by ZCtianya
[Gaussian] [已完结]请问 ubuntu下运行高斯09时出现 ntrex1: Bad file descriptor (1/3853) mars128 2013-08-02 2013-08-03 09:35:36 by zhou2009
[Gaussian] [已完结]CCSD计算错误求助 (0/862) 小窗夜梦 2013-08-02 2013-08-02 21:17:10 by 小窗夜梦
[Gamess/ ] [已完结]Gamess中$DRT参数,比如占据轨道数NOCC,如何设置? (2/532) 黯焰 2013-07-31 2013-08-02 15:45:33 by 黯焰
[Gaussian] [已完结][关贴]求高手帮助关于反应物产物结构优化数据与化学反应进行可能性的问题 (2/294) Trevor1983 2013-08-02 2013-08-02 15:45:00 by Trevor1983
[Gaussian] [已完结]用G09计算溶剂效应的输出结果中哪个是gibbs自由能? (2/600) 做必须做的事 2013-08-01 2013-08-01 20:44:15 by t13340033021
[Gaussian] [已完结]BSSE修正 问题 (2/577) yyqlxa 2013-07-31 2013-08-01 10:53:21 by yyqlxa
[Gaussian] [已完结]GAUSSIAN输出文件中配分函数0.749764D+05是什么意思? (2/1243) Tracyxi 2013-07-29 2013-07-31 09:09:55 by qj921012
[Gaussian] [已完结]分子表面静电势最大值的读取 (2/1260) 小呆~ 2013-07-30 2013-07-30 20:53:00 by sobereva
[Molpro/ ] [已完结]关于Molpro自旋轨道耦合计算错误 (5/1246) yw_fish 2013-07-26 2013-07-30 10:58:08 by yw_fish
[Gaussian] [已完结]L801错误修改 (2/1104) tangjia16888 2013-07-29 2013-07-30 10:22:46 by tangjia16888
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