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[Gaussian] [已完结][关贴]Gaussian 计算出的能量有问题    ( 1 2 ) (11/1290) dybf0428 2012-11-14 2012-11-18 10:17:35 by beefly
[Gaussian] [已完结][关贴]高斯激发态优化关于文献描述作业设置请教 (2/343) oneil 2012-11-16 2012-11-17 23:43:05 by oneil
[Gaussian] [已完结]求高人指点作图方法 (4/817) huosuhong 2012-11-17 2012-11-17 23:14:23 by sobereva
[Gaussian] [已完结]有两个单电子，但自旋正好相反，高斯计算是spin是1还是3    ( 1 2 ) (10/1897) chm_liyx 2012-11-16 2012-11-17 22:01:16 by 南飞探
[Gaussian] [已完结]2D-scan求助    ( 1 2 ) (18/1369) xiemin8761 2012-11-12 2012-11-17 14:43:14 by xiemin8761
[其他] [已完结]各位虫友：HYDRAQL software是什么？？ (1/302) liuli871225 2011-09-06 2012-11-17 14:33:52 by yc行云流水
[量化新手 ] [已完结]如何得到势能面的二维平面图或三维立体图？ (6/2175) rxqcpu 2011-10-11 2012-11-17 08:20:27 by xiemin8761
[Gaussian] [已完结]B3LYP/cc-pVTZ//MP2/6-31G**的含义 (9/2300) vigaryang 2012-11-15 2012-11-16 17:29:00 by abbott
[量化新手 ] [已完结]去哪可以查找一些物质的分子结构和电荷分布？ (0/456) wofjg2008 2012-11-16 2012-11-16 16:33:03 by wofjg2008
[Gaussian] [已完结]236PCDFs的gauss计算问题 (3/291) Majere 2012-11-15 2012-11-16 14:29:24 by gauss98
[Gaussian] [已完结][关贴]求助用gaussian 09w 计算ECD谱 (0/405) liujieqing 2012-11-16 2012-11-16 14:23:54 by liujieqing
[Gaussian] [已完结][关贴]请教产生Gaussian可用的聚合物的3D分子结构的方法 (0/447) gongxd325 2012-11-16 2012-11-16 13:33:20 by gongxd325
[Gaussian] [已完结]结合能 (2/302) 717414324 2012-11-15 2012-11-16 09:04:49 by lishijunzong
[Gaussian] [已完结]什么是APT Charge？ (1/1504) wofjg2008 2012-11-15 2012-11-16 01:19:15 by beefly
[量化新手 ] [已完结]maximum allowed number of steps是如何确定的？ (0/438) jchenah 2012-11-15 2012-11-15 20:29:27 by jchenah
[Gaussian] [已完结][关贴]关于NBO与分子轨道问题 (0/668) 312080310 2012-11-15 2012-11-15 19:03:06 by 312080310
[Gaussian] [已完结]能级之差为多少时可认为已经到达离解限 (3/374) kent1022 2012-11-12 2012-11-15 16:53:53 by kent1022
[Gaussian] [已完结]乙醇胺与CO2相互作用的计算 (0/264) vigaryang 2012-11-15 2012-11-15 15:40:02 by vigaryang
[Gaussian] [已完结]高手帮我分析一下这个Molecular Orbital图 (7/2127) LuPeng5366 2011-10-25 2012-11-15 13:37:10 by lilachi
[ADF/Dal ] [已完结]ROSMO-RS模块计算汽化焓 (2/580) 一明法师 2012-09-25 2012-11-15 11:09:33 by 心仪天下
[NBO/AIM] [已完结]杂化轨道 (0/342) zm_tbw 2012-11-14 2012-11-14 19:21:48 by zm_tbw
[Gaussian] [已完结]计算二噁英时G03 ERROR l301怎么处理 (4/471) Majere 2012-11-14 2012-11-14 18:00:21 by Majere
[Gaussian] [已完结]如何计算两分子相互作用对HOMO\LUMO以及电离能的影响 (0/489) Mr_WuSH 2012-11-14 2012-11-14 16:45:26 by Mr_WuSH
[Gaussian] [已完结]gaussian程序中怎么拉伸一个分子或者分子链 (7/1495) 搁浅蛟 2012-11-14 2012-11-14 13:09:00 by gauss98
[其他] [已完结]求助 (0/148) ymxx 2012-11-14 2012-11-14 11:53:02 by ymxx
[Gaussian] [已完结][关贴]请问如何在不降低对称性的条件下消除虚频 (7/1230) djl2008d 2012-11-08 2012-11-14 10:42:52 by chembetsey
[Gaussian] [已完结]IRC端点优化 (5/878) lmingshu 2012-11-09 2012-11-14 10:35:03 by lishijunzong
[量化新手 ] [已完结]结构化学之量子基础部分的一道习题 (2/924) wan1025 2012-11-13 2012-11-14 09:02:53 by hakuna
[Gaussian] [已完结]full quartic force field? (0/168) nwwolfchj 2012-11-13 2012-11-13 22:58:05 by nwwolfchj
[Gaussian] [已完结]关于轨道组分的问题 (0/157) feynman1965 2012-11-13 2012-11-13 22:12:17 by feynman1965
[Gaussian] [已完结]2重和3重成键 (3/591) 轩辕重出江湖 2012-11-13 2012-11-13 16:36:02 by sobereva
[量化图形 ] [已完结]帮忙看一下文献中的图是拿什么软件做出来的？谢谢 (9/1342) 442699732 2012-11-07 2012-11-13 16:26:13 by 442699732
[Gaussian] [已完结]为什么用MP2/6-311++G(d，p) 优化苯环有-200多的虚频啊？ (6/805) 1maomao 2012-11-09 2012-11-13 14:09:03 by 1maomao
[Gaussian] [已完结]新手求解：未知对称性或者空间结构的分子，怎么预先画分子结构进行高斯计算优化的？ (1/403) kavey 2012-11-13 2012-11-13 12:39:33 by artical
[Gaussian] [已完结]菜鸟求教：能量计算    ( 1 2 ) (11/1040) aqyzgsab 2012-11-12 2012-11-13 09:27:40 by aqyzgsab
[量化新手 ] [已完结]求解，用IUPAC规则命名富勒烯异构体方法，多谢 (1/530) zc311213 2012-11-12 2012-11-12 23:25:39 by sobereva
[Gaussian] [已完结]反应机理 (0/251) 笨笨熊2号 2012-11-12 2012-11-12 22:37:27 by 笨笨熊2号
[Gaussian] [已完结]中间体 (2/499) lmingshu 2012-11-01 2012-11-12 20:47:04 by marson
[Gaussian] [已完结]TS法找过渡态，gaussian出现错误，求助！ (5/923) wofjg2008 2012-11-02 2012-11-12 20:43:33 by marson
[Gaussian] [已完结]量子化学 环状 键能 过渡态 (0/374) yanruo1990 2012-11-12 2012-11-12 16:25:54 by yanruo1990
[Gaussian] [已完结]有偿求助FEM电场分布模拟！ (0/274) fcy110918 2012-11-12 2012-11-12 15:33:47 by fcy110918
[Gaussian] [已完结]请问如何y用Gview让 IRC 倒着放保存动画文件？ (0/337) gauss98 2012-11-12 2012-11-12 15:12:07 by gauss98
[Gaussian] [已完结]electrostatic potential (4/936) feynman1965 2012-11-11 2012-11-12 11:39:36 by sobereva
[Gaussian] [已完结][关贴]Tetrahedron: Asymmetry最新gaussian DFT文献 (5/895) sesy 2012-11-09 2012-11-12 10:53:58 by sesy
[Gaussian] [已完结]怎样确定两个中间体之间反应无过渡态? (8/1168) wofjg2008 2012-11-09 2012-11-12 08:36:08 by wofjg2008
[Gaussian] [已完结]用高斯03进行势能曲面扫描时 (1/426) 佐眼笑鼬眼 2012-11-02 2012-11-12 07:26:09 by 菜鸟000
[HyperCh ] [已完结]关于"n型掺杂Fe2O3的电子输运性质Nano Letter, 2011” (5/994) tiechong 2012-11-02 2012-11-12 04:37:35 by tiechong
[量化图形 ] [已完结]molekel 4.3 在win7 64位机上能用吗？ (0/469) qishiyy 2012-11-11 2012-11-11 18:55:56 by qishiyy
[Turbomo ] [已完结]为什么ORCA网站我上不去？ (3/999) jianqin 2012-10-25 2012-11-11 10:31:19 by jianqin
[Gaussian] [已完结]计算极化死在913，怎么回事 (1/381) juan_chong 2012-11-08 2012-11-11 10:19:47 by 思雨G十年
[Gaussian] [已完结]请教各位大侠~ (6/593) happypb 2011-11-17 2012-11-11 06:37:44 by happypb
[Linux应 ] [已完结]请教grep查找含特殊字符\|(的字符串 (8/3866) gongxd325 2012-11-08 2012-11-10 19:14:15 by abdoman
[Molpro/ ] [已完结]molpro 的SAPT 中出错 (4/836) qishiyy 2012-10-15 2012-11-10 14:50:01 by qishiyy
[ChemOff ] [已完结]MOPAC计算液相中生成热的问题 (3/1186) crystalzxz 2011-07-13 2012-11-10 05:44:40 by qianfp
[Gaussian] [已完结]想看一个分子与水和二氧化碳哪个结合更容易，应该计算那些情况    ( 1 2 ) (11/1322) luckyzly 2012-11-07 2012-11-09 20:09:04 by 袁俊轩123
[Gaussian] [已完结]用高斯计算拉曼强度的时候为何总是有虚频？    ( 1 2 ) (14/1860) Captain-Jack 2012-11-04 2012-11-09 19:32:25 by gujing136
[Gaussian] [已完结]APT电荷 (4/2471) 312080310 2012-11-07 2012-11-09 15:10:08 by lingznpmg
[Gaussian] [已完结]计算irc时出现了9999错误，怎么处理？是过渡态找的不对吗？ (2/436) dreamer314 2012-10-12 2012-11-09 15:07:51 by dreamer314
[量化图形 ] [已完结]求防己诺林碱的笛卡尔坐标（XYZ格式） (2/409) 医无止境 2012-11-08 2012-11-09 12:44:12 by 医无止境
[Gaussian] [已完结]求TD计算电子光谱的半峰宽选取原则 (3/418) hee_csu 2012-11-08 2012-11-09 11:28:16 by G03W
[Gaussian] [已完结]求助，关于激发态S0+S1 (1/534) 素年锦时111 2012-11-08 2012-11-09 09:11:27 by 素年锦时111
[Linux应 ] [已完结]请教C-Shell的Script如何获取Elapsed Time (2/451) gongxd325 2012-11-08 2012-11-09 07:59:22 by gongxd325
[HyperCh ] [已完结]NWchem中的center是什么东东？ (0/451) cenwanglai 2012-11-08 2012-11-08 20:59:31 by cenwanglai
[Gaussian] [已完结]A分子和B分子结合势能面 (3/399) 红色石头6739 2012-11-05 2012-11-08 19:13:45 by 红色石头6739
[Gaussian] [已完结]Gaussian中TDDFT计算的输出结果相关内容解释 (3/708) 会飞的种子 2012-11-07 2012-11-08 15:52:45 by gmy1990
[Gaussian] [已完结]丰度计算 (1/269) B612 2012-11-03 2012-11-08 10:28:51 by B612
[Gaussian] [已完结]求cif文件，MIL-101材料晶体结构，CSD number is 415697 (0/483) chongzi728 2012-11-07 2012-11-07 23:20:33 by chongzi728
[Gaussian] [已完结]请教大神，高斯如何绘制红外图谱 (7/1704) xyz7819227 2012-11-07 2012-11-07 21:39:58 by xyz7819227
[ADF/Dal ] [已完结]ADF出错： not (one or all )processes have the file (0/537) wozecheng 2012-11-07 2012-11-07 20:30:50 by wozecheng
[Gaussian] [已完结]活性物种在催化剂上解离的可能性 (0/238) nnipp 2012-11-07 2012-11-07 16:41:11 by nnipp
[Gaussian] [已完结]烯烃反式加成ts怎么找？ (0/173) dreamer314 2012-11-07 2012-11-07 15:55:18 by dreamer314
[其他] [已完结][关贴]量化计算或者理论计算，什么牌子的笔记本或者哪一款笔记本好？ (5/1838) jinfeizuo 2012-11-06 2012-11-07 15:20:27 by abbott
[Semi-em ] [已完结]请教关于用MOPAC计算的一些描述符的物理意义 (1/726) xzqcyq 2012-03-26 2012-11-07 08:04:24 by 小白马兔
[Gaussian] [已完结]夹层团簇 (0/182) weilikang 2012-11-06 2012-11-06 21:41:01 by weilikang
[Gaussian] [已完结]Gaussian中CASSCF关键词计算中，输出结果的解释 (0/582) 会飞的种子 2012-11-06 2012-11-06 21:29:55 by 会飞的种子
[Gaussian] [已完结]硝基PM3优化 (0/276) 小益虫 2012-11-06 2012-11-06 19:03:30 by 小益虫
[Gaussian] [已完结]请教各位大牛——加有限场F 时TDDFT计算 (0/315) 张玲海 2012-11-06 2012-11-06 14:10:10 by 张玲海
[量化新手 ] [已完结]Need properties of diatomic molecules (2/344) 121099 2012-11-06 2012-11-06 10:45:35 by beefly
[Gaussian] [已完结]Gview中如何设置才能计算wiberg键级 (4/1342) cug_zhang 2012-11-03 2012-11-06 09:54:45 by 飞行鸟
[Gaussian] [已完结]EOM-CCSD 中的residue 是什么物理含义？ (2/389) nwwolfchj 2012-11-05 2012-11-06 09:10:19 by nwwolfchj
[Gaussian] [已完结]H-F，SCF,DFT,从头计算 ，QMC (1/715) 767550995 2012-11-05 2012-11-06 09:01:03 by lingzg2007
[Gaussian] [已完结]QCISD(T) 频率计算：稳定点有多个虚频问题 (7/1156) chembetsey 2012-11-01 2012-11-05 23:48:26 by virtualzx
[Gaussian] [已完结]溶剂化模型计算出错，求高人指点 (3/669) fight1man 2012-11-05 2012-11-05 20:44:34 by lishijunzong
[Gaussian] [已完结]关于高斯能量的问题 (0/477) feynman1965 2012-11-05 2012-11-05 19:02:18 by feynman1965
[Turbomo ] [已完结]turbomole6.4运行错误。。 (2/984) mojie1987 2012-11-05 2012-11-05 18:56:02 by mojie1987
[Gaussian] [已完结]the sum of WBIs 大小能说明什么 (1/311) 晨曦2009127 2012-11-05 2012-11-05 17:26:28 by sobereva
[Gaussian] [已完结]Gaussian 过氧键 (2/591) yanruo1990 2012-11-04 2012-11-05 14:58:07 by yanruo1990
[Gaussian] [已完结]OH加成寻找过渡态~ (5/644) cindy816s 2012-08-14 2012-11-05 13:49:53 by zhaowu_81
[Molpro/ ] [已完结]This may indicate a filled disk, or that a disk quota has been exceeded (1/780) abchyl 2012-11-04 2012-11-05 12:48:50 by pwzhou
[Linux应 ] [已完结][关贴]mpirun并行运行问题 (3/1874) 刘志凌 2012-10-29 2012-11-05 10:30:44 by 刘志凌
[Gaussian] [已完结]高斯计算中出现的问题 (2/385) zjx187 2012-11-02 2012-11-04 19:41:26 by zjx187
[Gaussian] [已完结]请教各位大侠---电子亲和能的计算 (3/1571) 张玲海 2012-11-03 2012-11-04 16:46:40 by 张玲海
[Gaussian] [已完结]Gaussian计算增大基组后键级由正值变成负值 (1/718) 天堂地狱之间 2012-11-02 2012-11-04 01:18:07 by ZJboy
[Gaussian] [已完结]求一个win7 86可装的g09 A02 (0/194) niezher 2012-11-03 2012-11-03 19:38:00 by niezher
[ADF/Dal ] [已完结]如何用ADF对已经优化的结构进行消频？ (4/714) adfcation 2012-10-16 2012-11-03 13:08:44 by 喻儿在线
[Gaussian] [已完结]gaussian算频率l1002.exe出错! (0/1814) gonglijing 2012-11-03 2012-11-03 11:25:13 by gonglijing
[Gaussian] [已完结]请教高斯出错问题 (8/799) duweiyuan 2012-10-26 2012-11-03 10:40:02 by B612
[Gaussian] [已完结]高斯上加电场 (4/1683) 李晓绒 2012-11-02 2012-11-03 10:31:44 by hakuna
[Gaussian] [已完结][color=Red][size=5]急求无过渡态的反应途径[/size][/color] (9/1306) zhaoyxcas 2012-10-10 2012-11-03 06:49:20 by ustc
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