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[热点] T^T m584r2z4j3 2026-06-13 刚刚
[Gaussian] [已完结]高斯计算过程中遇到的问题 (8/1092) wangyudany 2011-07-20 2011-07-20 11:17:16 by 涂易
[Gaussian] [已完结]如何求分子动力学直径 (0/837) minifish 2011-07-20 2011-07-20 10:59:48 by minifish
[Gaussian] 【求助】dielectric=val 此关键词谁用过？ (1/372) chemlilyzhao 2010-08-25 2011-07-20 10:57:39 by 不喜欢豆芽
[量化新手 ] [已完结]三价铑的自旋多重度 (6/1138) 我的未来bsm 2011-07-19 2011-07-20 10:53:27 by meteoric30
[Gaussian] [已完结][关贴]超极化率计算软件？ (1/562) ikea1984 2011-07-20 2011-07-20 10:31:26 by ben_ladeng
[Gaussian] [已完结]求助： chk 转化为 fchk 出错 (4/2294) chuchu6816 2011-07-18 2011-07-20 10:00:17 by hairan
[Gaussian] gaussian (1/319) zhufayan 2011-07-19 2011-07-19 17:08:46 by yongma2008
[Gaussian] [已完结]求助 (1/460) maddjdld 2011-07-18 2011-07-19 17:08:07 by yongma2008
[Gaussian] [已完结]有机非基元反应的过渡态计算如何确定中间体的个数和结构？ (4/1464) jdztcxy 2011-07-17 2011-07-19 09:38:19 by jdztcxy
[Gaussian] [已完结]请教Atoms too close错误 (8/3528) cj4566 2011-07-14 2011-07-19 09:18:24 by 游子8921
[Gaussian] [已完结]优化CF3S一价正电荷的构型算能量，9999错误 (4/873) wangxp-200806 2011-07-14 2011-07-19 08:18:57 by wangxp-200806
[其他] [已完结]求量子化学方面的书籍 (5/1034) sshuyan 2011-07-17 2011-07-18 21:49:13 by Ptolomaeus
[Gaussian] gaussian提交文件 (2/295) zhufayan 2011-07-18 2011-07-18 21:34:27 by eshaozhang
[Gaussian] [已完结][关贴]求磷钨酸钠的结构 (1/415) 九仙居士 2011-07-12 2011-07-18 19:13:24 by 九仙居士
[Gaussian] [已完结]Gaussian进行含频极化率计算的问题 (1/440) achuner 2011-07-18 2011-07-18 16:34:56 by 小红豆
[Gaussian] [已完结]水相条件下BSSE (0/388) zoumingying 2011-07-18 2011-07-18 16:33:45 by zoumingying
[Gaussian] [已完结]G03 运算暂停后 被重启了 该如何继续我的运算呢    ( 1 2 ) (金币≥2)(14/103) willcy722 2011-05-18 2011-07-18 15:02:39 by 涂易
[Molpro/ ] [已完结]MRCI计算的能量中含那两个部分 (2/686) liuhui123456 2011-07-15 2011-07-18 14:23:54 by liuhui123456
[Gaussian] [已完结]氢键与静电力（急~~）    ( 1 2 ) (17/2884) chemistryxrw 2011-07-15 2011-07-18 11:11:32 by yongleli
[Linux应 ] [已完结]linux新手请教一菜鸟问题    ( 1 2 3 ) (20/2281) 雪狼790 2011-07-14 2011-07-18 10:49:53 by 雪狼790
[Gaussian] gaussian提交文件 (1/289) zhufayan 2011-07-18 2011-07-18 09:16:27 by bingdieduwu
[Gaussian] [已完结]求助赝势基组的问题 (9/2261) zyr3365754 2011-06-24 2011-07-17 12:45:37 by zhangmt
[Gaussian] [已完结]请教一个IRC每一步结构的能量问题 (2/322) wcszbd2008 2011-07-15 2011-07-17 10:15:45 by wcszbd2008
[Gaussian] [已完结][关贴]高斯09程序 (4/649) wanfei 2011-06-29 2011-07-17 09:39:48 by wanfei
[Gaussian] [已完结]适合量子化学的杂志（IF>2） (7/1254) kekemi_1127 2011-07-16 2011-07-17 08:56:46 by wzwanglab
[Turbomo ] 免费专业量子化学软件TURBOMOLE (12/3721) CKX 2011-06-07 2011-07-16 23:24:58 by bluewhale
[个人文集] 【小卒个人文集】传说中的DFT-D3的理论框架    ( 1 2 ) (评阅+5) (QC强帖+1)(12/2787) 鱼妃 2011-06-27 2011-07-16 23:24:17 by chuanan027
[Gaussian] [已完结]关于溶剂模型 (0/770) Captain-Jack 2011-07-16 2011-07-16 08:28:49 by Captain-Jack
[Gaussian] [已完结]gaussian计算溶剂化效应出错 (2/1240) liuzhengjun0427 2011-07-15 2011-07-15 20:40:26 by zhangmt
[Gaussian] gaussiangaussian中如何设置BBSE校正 (3/1929) zhufayan 2011-07-14 2011-07-15 16:10:44 by wuy069
[Gaussian] [已完结]菜鸟求助 (3/287) 幽田双净 2011-07-15 2011-07-15 15:02:28 by zhangmt
[Gaussian] 【求助】优化：怎样找到一个两个分子之间的相对位置 (26/3397) daiyulan85 2011-03-26 2011-07-15 12:03:17 by 天下枫叶
[其他] 请问在哪可以找到有关暑期培训的信息 (4/1389) MVP41 2011-07-14 2011-07-15 09:34:28 by MVP41
[量化新手 ] [已完结]polyrate中关键字TOROPT的输入 (0/242) llhhvhnh 2011-07-15 2011-07-15 09:14:49 by llhhvhnh
[Gaussian] [已完结]请问Si9H13OH团族可以模拟SiO2基底吗 (0/189) wsyfenglang 2011-07-15 2011-07-15 08:24:22 by wsyfenglang
[Gaussian] 关于过渡态与过渡结构 (3/1620) xiaozufeng 2011-07-14 2011-07-14 20:53:18 by zhangmt
[Gaussian] 【求助】怎么强行将4个原子固定在一个面上？ (6/1283) 3867826 2011-01-23 2011-07-14 20:37:03 by zhangmt
[ADF/Dal ] 【求助】ADFView读.t21文件 (2/951) nanasj 2010-12-28 2011-07-14 17:13:13 by lipeng87
[ADF/Dal ] 【求助】adfjobs运行 (金币≥100)(2/54) qchemq 2011-04-04 2011-07-14 16:38:01 by lipeng87
[ADF/Dal ] 【求助】ADF能级的画法 (1/532) bluejh 2011-04-01 2011-07-14 16:35:12 by lipeng87
[Gaussian] [已完结]N2O+的基态X，激发态A，B，C势能曲线计算（Rn2--O/Rn--no） (2/359) pfeng 2011-07-14 2011-07-14 16:31:50 by pfeng
[Gaussian] [已完结]如何用高斯计算能隙？ (0/1293) 马莉李倩 2011-07-14 2011-07-14 14:00:32 by 马莉李倩
[Gaussian] [已完结]b3lyp低估问题 (3/449) 亍寞 2011-07-12 2011-07-13 19:21:06 by 亍寞
[Gaussian] [已完结]如何利用刚性扫描改变复合物的构型 (9/1345) vigaryang 2011-07-10 2011-07-13 18:20:36 by 锋线杀手
[个人文集] 【pwzhou个人文集】Molpro 2010.1 PL20 并行编译 (5/3351) pwzhou 2011-05-06 2011-07-13 17:11:05 by arthur45415
[其他] [已完结]求助一下蒽在不同溶剂中的荧光量子产率！谢谢！ (5/2728) 中国霸王花 2011-07-09 2011-07-13 16:12:18 by lmlh
[Gaussian] [已完结]求助-怎么做同位素取代、 (1/680) liudiwen 2011-07-13 2011-07-13 13:26:37 by zhangmt
[其他] [已完结]有关三氟乙酸的问题 (0/233) convenient 2011-07-13 2011-07-13 11:19:54 by convenient
[Gaussian] [已完结]求助：关于二聚体的单点能 (7/814) flowers123 2011-07-11 2011-07-13 10:34:25 by flowers123
[量化图形 ] [已完结]请问这种图形用什么软件绘制？ (9/2611) huangry2006 2011-06-16 2011-07-13 08:39:27 by yalefield
[Turbomo ] 【求助】orca的安装文件如何得到，我注册了，貌似一直没有回音？ (3/1615) zyj8119 2011-01-10 2011-07-13 08:27:55 by boylc789
[其他] [专家] 列宁同志表示鸭梨很大 (1/355) beefly 2011-07-12 2011-07-13 00:23:28 by zhangmt
[Gaussian] [已完结]高斯求助 (5/410) 717414324 2011-07-12 2011-07-12 20:54:49 by zhangmt
[Gaussian] [已完结]如何解析优化不到的中间体 (2/287) aimonkey 2011-07-12 2011-07-12 20:45:29 by aimonkey
[其他] [已完结]谁能告诉我一个免费的计算热力学数据的软件 (0/2765) 左边8399 2011-07-12 2011-07-12 20:31:04 by 左边8399
[Gaussian] [已完结]急盼虫子帮助解决：ONIOM找过渡态103出错，谢谢 (5/1366) sxguoch 2011-06-24 2011-07-12 20:18:57 by lm214019
[Gaussian] [已完结]L914错误怎么解决 (0/1886) blueybz 2011-07-12 2011-07-12 18:31:06 by blueybz
[Gaussian] [已完结]溶剂中过渡态查找 (6/1366) rulongxu 2011-07-12 2011-07-12 15:25:41 by rulongxu
[Gaussian] [已完结]gaussian计算输出结果 (3/823) herarysara 2011-07-12 2011-07-12 11:56:07 by herarysara
[Gaussian] [已完结]gaussian计算问题 (0/241) 幽田双净 2011-07-12 2011-07-12 10:54:32 by 幽田双净
[Gaussian] [已完结]羟基进攻化合物的IRC分析 出错    ( 1 2 ) (10/1409) 21018060 2011-07-08 2011-07-12 10:51:39 by 15064003012
[其他] [已完结][关贴]萘的表面能 (0/208) wanhe521 2011-07-11 2011-07-11 21:42:08 by wanhe521
[Gaussian] [已完结]求问：用高斯怎么算electron density (6/2228) dlstella 2011-07-11 2011-07-11 21:27:25 by dlstella
[Gaussian] [已完结]分子前沿轨道GP方程的几个问题 (0/591) conan3020 2011-07-11 2011-07-11 20:20:35 by conan3020
[Gaussian] 求优化 (金币≥5)(0/24) 717414324 2011-07-11 2011-07-11 19:49:14 by 717414324
[其他] [已完结]谁用过global reaction rout mapping方法？ (0/341) mscic 2011-07-11 2011-07-11 19:23:36 by mscic
[Gaussian] [已完结]用高斯计算瞬态吸收时分子轨道后出现A，B是什么意思 (3/1244) ziyundl 2011-07-11 2011-07-11 16:47:26 by lihb734
[Gaussian] [已完结]对称性破损 (3/644) yxk8712 2011-07-04 2011-07-11 10:58:06 by yxk8712
[其他] [已完结]【求助】急势能面扫描求助 (0/393) 锋线杀手 2011-07-11 2011-07-11 10:55:35 by 锋线杀手
[ChemOff ] 关于用chemoffice画分子立体图的几个问题。 (金币≥500)(9/93) wenxianliu 2011-07-08 2011-07-11 09:21:28 by zhou2009
[Gaussian] [已完结]Gaussianview中如何画复杂分子 (5/1984) zhulj 2011-07-10 2011-07-11 07:07:23 by zdf660708
[Gaussian] 【求助】高斯03出错 (9/2198) 陈艳cy 2010-10-24 2011-07-11 00:37:29 by xxuusq
[ADF/Dal ] [已完结]dalton 求助 (1/721) jwell 2011-07-10 2011-07-10 21:06:01 by wuy069
[Gaussian] [已完结]过渡态搜索问题 (3/1004) herarysara 2011-07-08 2011-07-09 23:31:33 by 独孤狼
[其他] [已完结]求助文献 (金币≥1)(2/86) 824548681 2011-07-09 2011-07-09 20:33:06 by 824548681
[Gaussian] [已完结]gaussian关键词scan使用    ( 1 2 ) (11/2305) sdu_x 2011-07-07 2011-07-09 10:16:20 by sdu_x
[ChemOff ] [已完结]Chem3D中怎么样修改键角呢 (1/8159) lplunanjing 2011-06-22 2011-07-09 08:56:44 by wenxianliu
[Gaussian] [已完结]分子力场参数 (0/1099) liuyusuc 2011-07-08 2011-07-08 18:29:49 by liuyusuc
[Gaussian] [已完结]g09与g03的安装 (9/1944) ludeng8710 2011-07-08 2011-07-08 11:43:03 by lxying
[Gaussian] 【求助】windows版molden (4/868) sunlong650 2010-12-07 2011-07-08 10:36:41 by 何清
[Gaussian] [已完结]g03 qmmm 复合物结构优化 奇异的错误：一堆星号 优化不过去 (1/390) cherry@xmc 2011-06-15 2011-07-08 09:37:22 by cherry@xmc
[Gaussian] [已完结]看看我这是怎么个情况？？ (2/380) jingetiema61 2011-07-07 2011-07-08 08:53:47 by jingetiema61
[Gaussian] [已完结]对于MgNi团簇使用什么高精度的方法和基组比较合适 (3/1011) nigelallan 2011-07-07 2011-07-08 06:04:33 by mchen10
[Gaussian] [已完结]哪种算法最准确    ( 1 2 ) (10/967) 歪哥正传 2011-07-07 2011-07-08 03:51:51 by tiechong
[Gaussian] 基组使用求教 (6/953) 172304 2011-07-04 2011-07-07 21:43:39 by 172304
[量化新手 ] [已完结]怎样用Hyperchem生成Gaussian的输入文件？ (7/1480) hollyzmc 2011-06-09 2011-07-07 20:13:50 by tdranweili
[Linux应 ] [已完结]Portland Group's pgf77库 (0/555) jwell 2011-07-07 2011-07-07 16:32:19 by jwell
[其他] [已完结]过渡态优化求助 (7/1054) 锋线杀手 2011-07-07 2011-07-07 15:10:24 by 独孤狼
[Gaussian] 【求助】怎样用Gaussian计算分子直径？？ (3/2317) 314202528 2010-05-11 2011-07-07 14:24:06 by zhenwenjuan
[ChemOff ] [已完结]如何模拟计算 分子动力学直径 (1/2446) xiaoniuncc 2011-07-06 2011-07-07 14:18:23 by zhenwenjuan
[Gaussian] [已完结]基组选择 (金币≥200)(2/65) 晓玉儿 2011-07-06 2011-07-07 10:37:22 by 晓玉儿
[Gaussian] [已完结]gaussian使用问题？ (1/286) jingetiema61 2011-07-07 2011-07-07 10:10:51 by gmy1990
[ADF/Dal ] [已完结]dalton安装时显示找不到mathematical libraries (2/436) jwell 2011-07-05 2011-07-07 09:54:46 by jwell
[Gaussian] [已完结]gaussview中过渡态频率分析 (5/1268) herarysara 2011-07-06 2011-07-07 09:16:55 by herarysara
[Gaussian] [已完结]原子坐标转换 (0/256) zhufayan 2011-07-06 2011-07-06 22:21:57 by zhufayan
[Gaussian] [已完结]Gaussian中如何计算分子的二面角 (1/835) zhulj 2011-07-06 2011-07-06 20:32:13 by gmy1990
[Molpro/ ] [已完结]谁可以共享Molpro源程序？ (1/777) yangjun102 2011-06-25 2011-07-06 16:26:13 by xianyuanshan
[NBO/AIM] [已完结]请教：如何用AIM计算二茂铁环的电子云密度 (0/556) 乐逍遥741 2011-07-06 2011-07-06 15:52:34 by 乐逍遥741
[Gaussian] [已完结]Mp2/6-311+++G(d,p) Freq 频率分析出错，请求帮助。 (4/601) huangry2006 2011-07-04 2011-07-06 14:53:24 by stevenabing
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