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    [热点] 论文投稿,期刊推荐 中原小帕菜 2025-12-06 刚刚
    [Multiwfn] 【求助】关于cubegen的立方区域大小问题 (5/1207) yjcmwgk 2009-05-16 2009-06-08 23:04:20 by qzhaosdu
    [Gaussian] 【求助】请教一个非常简单的问题! (4/386) deadbook 2009-06-05 2009-06-08 21:03:07 by maomao1210
    【求助】溶剂化自由能的计算【G03】 (3/644) 晓馨 2009-02-15 2009-06-08 17:10:20 by 晓馨
    [Gaussian] 【求助】G03求IP VIP VEA 3 (2/343) weixp2008 2009-06-08 2009-06-08 16:44:04 by weixp2008
    [版务] 【讨论】关于设立值班版主的通知    ( 1 2 3 ) (金币≥65535)(28/256) wuli8 2009-06-06 2009-06-08 15:23:39 by xuefei06
    [Gaussian] 【求助】Gaussian能不能做磁性分析    ( 1 2 ) (11/853) lz830617 2009-06-05 2009-06-08 12:43:10 by lz830617
    [Gaussian] 【求助】如何计算分子的稳定化能 (5/529) xianyuan 2009-06-02 2009-06-08 12:05:32 by xianyuan
    [Gaussian] 【求助】【求助】关于物理学中的群论的 (7/364) 忘尘天空 2009-06-07 2009-06-08 09:26:33 by sculhf
    [Molpro/ ] 【求助】如何判断轨道是否交换? (评阅+1) (1/182) sukhoiking 2009-06-08 2009-06-08 09:03:07 by erylingjet
    [Gaussian] 【求助】什么软件可以计算van der waals 体积和摩尔折射率? (1/243) zhangdi6802 2009-06-07 2009-06-07 22:47:19 by jghe
    [Molpro/ ] 【求助】关于激发态扫描势能曲线 (2/692) 77585218358 2009-06-07 2009-06-07 21:07:22 by 77585218358
    [Gaussian] 【求助】计算分子中原子的静态电荷分布用什么关键词 (5/471) yytsnake 2009-06-07 2009-06-07 18:56:29 by yytsnake
    [版务] 投票:  [关贴]【讨论】分子模拟版版主月管理记录数下限投票 (金币≥65535)(9/73) gwdavid 2009-06-06 2009-06-07 18:19:27 by yuhuobuku
    [版务] [关贴]【分享】朋友进来,发bb了    ( 1 2 3 4 5 6 .. 8 ) (70/1305) csfn 2009-06-06 2009-06-07 09:24:18 by greatqi
    [其他] 【求助】请教一下,如何比较两个分子的立体结构是否是一样, (3/277) 丛中笑 2009-06-06 2009-06-06 23:23:15 by snoopyzhao
    [其他] 【诚聘版主】~~~~~~计算综合版欢迎您的加入~~~~~~ (0/83) fegg7502 2009-06-06 2009-06-06 22:21:55 by fegg7502
    [Gaussian] 【求助】优化不收敛 (7/976) zhangwc5020 2009-06-01 2009-06-06 19:23:29 by hairan
    [Gaussian] 【求助】【求助】我想模拟一下我的大分子(M=2000)左右的尺寸大小,谁能教我啊 (2/210) smile5136 2009-06-05 2009-06-06 14:38:51 by yjcmwgk
    [Gaussian] 【求助】MP2/6-311++G** 算单点出错    ( 1 2 ) (14/1545) chemyliu 2009-05-26 2009-06-06 14:36:01 by yjcmwgk
    [Gaussian] 【求助】关于IRC的路线问题 (4/380) handongxue1011 2009-05-26 2009-06-06 14:32:24 by wangf811
    [量化图形 ] 【求助】为什么gaussian view 一打开单原子体系的log文件就死掉 (8/926) yutian2621 2009-06-01 2009-06-06 14:23:21 by wangf811
    [Gaussian] 【求助】势能面扫描出问题,请大家帮忙看一下吧 (9/1122) pengjuan296 2009-06-04 2009-06-06 14:13:39 by yytsnake
    [ADF/Dal ] ADF下载与基础教程 (14/1857) jieph 2009-03-19 2009-06-06 12:54:21 by chemistrylover
    【求助】带电荷的超分子体系的BSSE校正 (2/233) hyantzc 2009-06-05 2009-06-06 12:24:09 by suntao1982
    [Gaussian] 【求助】Gaussian03 D01 (1/194) byron929 2009-06-06 2009-06-06 11:38:04 by zzhenry
    [Gaussian] 【求助】优化结构后.CHK文件打不开    ( 1 2 ) (19/1199) smalldog 2009-04-30 2009-06-06 02:50:52 by bluce
    [Gaussian] 【求助】过渡态计算后如何计算activation和barrier energy (2/454) freshgirl 2009-06-05 2009-06-05 20:00:00 by wuhanhgf2002
    [Gaussian] 【原创】DGrid程序计算8种性质 (评阅+4) (6/708) 冬天里的骄阳 2009-06-03 2009-06-05 19:58:07 by zhangfq7112
    [量化图形 ] 【求助】GV 构建模型求助 (6/758) abbott 2009-06-03 2009-06-05 18:27:44 by abbott
    [其他] 【求助】[求助]关于dmol计算磁组态的问题! (1/335) gradius 2009-06-05 2009-06-05 16:33:16 by deadbook
    [Gaussian] 【求助】为什么我在优化分子时force and displacement两个值总是来回摆动,忽大忽小 (2/381) 3867826 2009-06-05 2009-06-05 15:59:55 by yyx19840628
    【求助】在GW里面 如何操作可以使得一个分子绕着其中的一条键 旋转呢? (2/170) stewart1922 2009-06-05 2009-06-05 15:29:52 by yytsnake
    [Gaussian] 【分享】molden4.6--windows最新版本。 (15/1216) loovfnd 2009-02-20 2009-06-05 15:10:36 by zhou2009
    [Gaussian] 【求助】【求助】请问如何用混合坐标做输入文件啊? (3/587) pengjuan296 2009-06-02 2009-06-05 13:26:17 by yjcmwgk
    [Gaussian] 【讨论】nosymm,symm,symm=loose的具体区别 (6/1437) erylingjet 2009-06-04 2009-06-05 13:00:36 by yjcmwgk
    [Gaussian] 【求助】请问如何计算electron densiy (7/727) flyskysky 2009-06-03 2009-06-05 12:56:35 by yjcmwgk
    [Gaussian] 【求助】四氧化三铁结构 (2/167) maruimin 2009-06-05 2009-06-05 12:48:40 by yjcmwgk
    [Gaussian] 【求助】自然轨道有关问题! (2/304) yan-qian2002 2009-06-04 2009-06-05 10:35:06 by yan-qian2002
    LAMMPS 学习论坛【推荐给LAMMPS用户】 (5/598) redream811225 2008-06-18 2009-06-05 10:22:14 by yjh9160
    [Gamess/ ] 【求助】用Gamess如何算MCSCF的激发态构型优化 (0/275) pinebj 2009-06-05 2009-06-05 10:21:02 by pinebj
    [Gaussian] 【求助】B3LYP/6-31(d)和B3LYP/6-31(g)的区别是什么?    ( 1 2 ) (11/1535) tritiger 2009-04-14 2009-06-05 09:35:50 by yanhan06
    [Gaussian] 【求助】为什么加上gen命令时,机组会变化    ( 1 2 ) (13/807) minmin_0082003 2009-06-02 2009-06-05 08:44:56 by rt3454l
    [Gaussian] 【求助】【请教关于有机小分子的荧光,磷光计算】 5 (2/298) xiaogang06 2009-05-27 2009-06-05 07:18:01 by chshengyao
    [Gaussian] 【求助】gaussian泛函的选择 (5/1852) xjz_zjx 2009-06-03 2009-06-04 21:45:50 by jghe
    [Gaussian] 【求助】Gaussian03 不能用!    ( 1 2 ) (11/983) yhl213 2009-06-04 2009-06-04 21:20:32 by gongxd325
    [Gaussian] 【求助】请问不同的初始构型对激发态有何影响 (2/168) yuxuan1976 2009-06-04 2009-06-04 21:20:00 by yuxuan1976
    [其他] 【求助】求Computational and Structural Approaches to Drug Discovery一书,谢谢 (0/98) 割麦者 2009-06-04 2009-06-04 20:39:43 by 割麦者
    [Gaussian] 【求助】关于结合能 (6/792) 1983liuhb 2009-06-01 2009-06-04 12:24:25 by sculhf
    【求助】寻找过渡态出错【chemoffice】 (6/824) cxjgzh 2009-05-27 2009-06-04 11:33:10 by cxjgzh
    [Gaussian] 【求助】内存问题! (2/298) 虚谦 2009-06-04 2009-06-04 11:27:16 by recoli
    [Molpro/ ] 【求助】求助 (3/323) 66jia66 2009-06-03 2009-06-04 09:35:28 by sukhoiking
    [其他] 精华I通知贴--~~~~科研工具和计算模拟区2009年有奖征文活动 (2/550) fegg7502 2009-03-12 2009-06-03 23:42:15 by Tavel
    [Gaussian] 【讨论】请教--如何计算不同温度下配合物的稳定结构 (7/454) zimeng 2009-06-02 2009-06-03 19:43:08 by cwz1971
    [其他] 【求助】氧化物不同温度下的密度有没有可能计算出来? (2/329) doxxod 2009-06-03 2009-06-03 19:29:03 by yytsnake
    【求助】如何用Gaussview在分子结构图上把键长值显示出来 (3/1764) kaluoyi2008 2009-06-03 2009-06-03 18:17:05 by zeoliters
    [Gaussian] 【求助】关于溶液相的计算。。。 (3/325) kgwang112 2009-06-03 2009-06-03 17:17:25 by S07111072
    [ADF/Dal ] ADF使用视频实例:乙烯的激发能量 (6/653) lxl8506 2009-03-01 2009-06-02 17:36:05 by zxzj05
    [Gaussian] 【求助】请教一个参数的理解 (3/502) yuxuan1976 2009-06-02 2009-06-02 16:22:35 by yuxuan1976
    【求助】有人知道用什么软件可以计算几百个原子系统的activation energy嘛?    ( 1 2 ) (11/886) 素婕求学 2008-10-28 2009-06-02 11:36:19 by qkzh3091
    [Gaussian] 【求助】关于多重度问题 (2/236) huangshp 2009-06-01 2009-06-02 10:54:33 by 冬天里的骄阳
    [Gaussian] 【求助】关于高斯中的 ONIOM计算 (5/702) vallen 2009-05-27 2009-06-02 10:02:18 by tdchenyifei
    [Gaussian] 【求助】zindo算出的分子轨道能量怎么分辨是不是pi键? (0/193) 好好笑 2009-06-02 2009-06-02 06:14:59 by 好好笑
    [Gaussian] 【求助】基组中添加Rydberg函数的系数如何确定 (1/127) hcwu 2009-06-01 2009-06-01 22:58:37 by beefly
    [Gaussian] 【求助】如何查找前线轨道能量? (1/584) xianyuan 2009-06-01 2009-06-01 22:14:14 by zzhenry
    [Gaussian] 【求助】轨道对称性占据有问题 4 (6/595) maomao6972 2009-05-31 2009-06-01 21:38:31 by maomao6972
    [Gaussian] 【求助】100金币求帮助计算两个分子的几何优化    ( 1 2 3 ) (25/874) Hewei 2009-05-28 2009-06-01 21:06:07 by Hewei
    [Gaussian] 【求助】怎样计算一个反应的生成热 (3/571) yhl213 2009-06-01 2009-06-01 18:58:30 by gongxd325
    【求助】请教:G03用6-311G(d,p)作基组进行计算,很慢吗?    ( 1 2 ) (12/1291) stewart1922 2009-03-22 2009-06-01 17:22:26 by hzfish
    【求助】请问大家用Gaussian都做什么用呀 (评阅+1) (3/397) thiky 2009-05-31 2009-06-01 15:08:35 by wendaoliuxu
    [Gaussian] 【求助】收敛问题 (2/217) nanasj 2009-06-01 2009-06-01 10:38:42 by S07111072
    [Gaussian] 【求助】pcm孔洞特征的生成与选择 (4/504) 布丁3835 2009-05-31 2009-06-01 10:36:01 by S07111072
    [Gaussian] 【分享】【求助】增大循环步数的方法 (8/1625) lcl211 2009-05-27 2009-06-01 09:43:57 by sunq393
    [其他] 【求助】请大侠指点一下用什么方法? 9 (6/285) houbingfeng 2009-05-28 2009-06-01 08:47:21 by yyx19840628
    [Gaussian] 【分享】量化标准基组使用范围 (23/2480) zyy816 2009-04-29 2009-06-01 01:55:20 by tongxin585
    [Gaussian] 【求助】请问有电子版的Exploring Chemistry 吗? (4/511) yuxuan1976 2009-05-31 2009-05-31 21:33:25 by yuxuan1976
    [Gaussian] 【求助】高斯运行时的错误(新手菜鸟,望大虾么们不吝赐教!) (评阅+1) (4/755) 1002030123 2009-05-31 2009-05-31 21:20:57 by S07111072
    [Gaussian] 【求助】请问能用高斯计算离子化合物的总的能量么? (3/801) jrayty 2009-05-19 2009-05-31 20:22:39 by zzhenry
    [Gamess/ ] 【求助】grmocs拉伸动力学 (4/534) wangyibo20 2009-05-31 2009-05-31 13:03:46 by wangyibo20
    [Gamess/ ] 【求助】部分电荷 3 (0/121) 小杰988 2009-05-31 2009-05-31 11:26:26 by 小杰988
    [Gaussian] 【求助】BSSE 校正问题 (3/745) majun04 2009-04-06 2009-05-31 10:45:37 by pllyf2006
    [Gaussian] 【求助】如何用counterpoise计算BSSE?    ( 1 2 ) (10/1356) gonghf07 2009-02-22 2009-05-31 10:40:12 by pllyf2006
    [Gaussian] 【求助】BSSE energy<0 (2/406) sophy8069 2009-02-21 2009-05-31 10:38:36 by pllyf2006
    [其他] 【讨论】GULP中截断半径讨论 (5/717) njn0516 2009-05-30 2009-05-31 10:30:23 by njn0516
    [Gamess/ ] 【求助】Gamess可以做一般的CASSCF还是态平均的CASSCF? (0/323) pinebj 2009-05-31 2009-05-31 10:25:16 by pinebj
    [Gaussian] 【求助】在高温高压下用高斯怎么计算? (5/397) yanwuyu123 2009-05-15 2009-05-31 09:58:41 by yanwuyu123
    [Gaussian] 【求助】如何解释模拟获得的 IR 和 UV 结果? 7 (6/510) snoopyzhao 2009-05-27 2009-05-30 22:56:18 by maomao6972
    [其他] 【求助】MS运行总是失败 大家帮我看看吧 (1/248) lijingl 2009-05-30 2009-05-30 18:35:38 by yongbinz
    [Gaussian] 【求助】什么是delta SCF method (8/853) sdjgdu 2009-05-29 2009-05-30 16:27:39 by maomao1210
    [Gaussian] 【求助】优化结构完成后计算频率却不收敛了? (9/1235) yyx19840628 2009-05-15 2009-05-30 15:37:45 by pllyf2006
    [Gaussian] 【求助】【求助】zindo算激发能出错 3 (2/181) nongchaoer1852 2009-05-30 2009-05-30 15:33:39 by pllyf2006
    [Gaussian] 【求助】在双金属催化剂中,怎么用理论计算出到底哪种金属更倾向于在表面? (5/364) huzhun 2009-05-26 2009-05-30 11:40:58 by lei0736
    [Gaussian] 【求助】怎么算轨道重叠布居数 (5/401) nanasj 2009-05-24 2009-05-30 11:27:25 by nanasj
    [Gaussian] 【原创】学术科研VS社交能力 (评阅+2) (7/621) qinhuaier 2009-05-27 2009-05-29 17:51:08 by maomao6972
    [其他] 【求助】请教一个问题,对映异构体的计算 (3/465) 丛中笑 2009-05-29 2009-05-29 17:25:55 by loovfnd
    [Gaussian] 【求助】[求助]计算时使用基组问题 (7/800) YYTDD1124 2009-05-27 2009-05-29 10:03:55 by yyx19840628
    [Gaussian] 【求助】Error termination via Lnk1e in /usr/local/bin/g03/l103.exe怎么解决? (2/342) huangshp 2009-05-28 2009-05-28 22:31:09 by quantumor
    [Gaussian] 【原创】研一的心情    ( 1 2 ) (评阅+1) (17/1048) qinhuaier 2009-05-20 2009-05-28 01:17:23 by 農貓
    [量化图形 ] 【求助】guassview 能否进行热力学计算 (9/556) lcl211 2009-05-24 2009-05-27 12:57:06 by weijie08
    [其他] 【求助】求13个原子Ih对称性20面体结构的原子坐标 (1/412) gfzhao2006 2009-05-27 2009-05-27 11:38:37 by 老虎大王
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