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[热点] Materials Today Chemistry审稿周期 影66 2026-01-17 刚刚
[Molpro/ ] [已完结]从molpro的输出文件如何判断自旋污染 (3/1150) liuyuan11 2013-12-08 2013-12-18 03:59:12 by luqing6879
[Molpro/ ] [已完结]molpro说明书的例子运行不了?? (4/2015) ilxmc 2012-03-23 2013-12-15 13:56:34 by yw_fish
[Molpro/ ] 【求助】CASSCF优化出错求助 (3/1025) major016 2010-10-15 2013-12-10 22:55:34 by luqing6879
[Molpro/ ] [已完结]spin-spin coupling (3/1203) yw_fish 2013-12-05 2013-12-06 10:06:27 by yw_fish
[Molpro/ ] [已完结]集群上molpro运行报错! (1/778) 谢雨辰 2013-12-03 2013-12-06 09:14:01 by 谢雨辰
[Molpro/ ] [已完结]高斯基组    ( 1 2 ) (11/1394) 一树鸟语 2013-11-28 2013-12-02 15:18:20 by virtualzx
[Molpro/ ] [已完结]如何在molpro中实现BSSE校正? (1/436) HSE06 2013-10-23 2013-11-29 00:07:47 by 清新俊逸
[Molpro/ ] state-averaged casscf和单个态的casscf结果差别太大 (2/531) kerro 2013-11-14 2013-11-16 07:49:43 by luqing6879
[Molpro/ ] 关于CASSCF和CASPT2计算时间 (6/2667) kerro 2013-11-13 2013-11-16 00:03:09 by virtualzx
[Molpro/ ] [已完结]MOLPRO优化基态 (0/1262) tangjia16888 2013-11-11 2013-11-11 10:42:53 by tangjia16888
[Molpro/ ] 自旋允许的d-d跃迁的CASSCF的振子强度为0不? (7/2537) tiechong 2013-11-07 2013-11-08 03:24:28 by virtualzx
[Molpro/ ] [Fe(H2O)6]3+ 有没有兄弟接触过这类分子的CASPT2计算?    ( 1 2 ) (11/1488) tiechong 2013-11-01 2013-11-07 23:14:42 by virtualzx
[Molpro/ ] [已完结]请问如何每个spin-orbit-coupling 态中所含的weights of spin-orbit free states? (1/485) xinzifish 2013-11-04 2013-11-06 16:41:56 by xinzifish
[Molpro/ ] [已完结]Gulp 计算吸附如何设置 (0/400) chuchu6816 2013-11-06 2013-11-06 14:16:50 by chuchu6816
[Molpro/ ] [已完结]molpro,casscf作多个态的平均,然后mrci要计算五个态的势能与偶极矩? (4/1429) 长风_破浪 2013-11-01 2013-11-02 15:31:58 by 长风_破浪
[Molpro/ ] multi-state CASPT2和MRCI能同时解不同对称性不同自旋态不? (3/855) tiechong 2013-10-27 2013-10-29 08:48:17 by tiechong
[Molpro/ ] [已完结]Molcas 高对称性分子 CASSCF方法下输入文件如何写 (2/819) 思雨G十年 2013-09-28 2013-10-25 07:30:50 by 思雨G十年
[Molpro/ ] [已完结]关于rasscf.molden文件 (1/554) xokcsgy 2013-07-25 2013-10-24 22:36:00 by gmy1990
[Molpro/ ] [已完结]请教molpro中merge的运用 (1/520) HSE06 2013-10-21 2013-10-21 09:21:13 by chembetsey
[Molpro/ ] molpro计算服务询价 (1/545) kent1022 2013-10-12 2013-10-12 22:15:41 by beefly
[Molpro/ ] [已完结]Molpro 优化问题 (1/1374) xinzifish 2013-09-24 2013-09-30 19:26:05 by chembetsey
[Molpro/ ] [已完结]求助,振荡强度计算公式里能量的单位是什么 hatree,还是电子伏? (4/1640) 孙1986 2013-09-03 2013-09-04 09:47:38 by 孙1986
[Molpro/ ] [已完结]谁有64位molpro单机版,1225457175@qq.com,将不胜感激 (0/470) 长风_破浪 2013-08-29 2013-08-29 14:25:24 by 长风_破浪
[Molpro/ ] [已完结]请帮忙看看,molpro在集群上提交老出错 (1/494) 长风_破浪 2013-08-26 2013-08-26 15:32:08 by pwzhou
[Molpro/ ] [已完结]单点能 (1/625) 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 (1/487) 长风_破浪 2013-08-14 2013-08-16 09:02:57 by tianwenk
[Molpro/ ] [已完结]求高手指点molpro混合基组的输入 (4/1614) ZDBWHZ 2013-08-09 2013-08-13 08:43:10 by ZDBWHZ
[Molpro/ ] [已完结]关于Molpro自旋轨道耦合计算错误 (5/1213) yw_fish 2013-07-26 2013-07-30 10:58:08 by yw_fish
[Molpro/ ] [已完结]molpro 计算出现错误 (0/479) yw_fish 2013-07-26 2013-07-29 08:44:08 by yw_fish
[Molpro/ ] [已完结]rasscf.molden文件如何生成 (0/783) xokcsgy 2013-07-28 2013-07-29 08:42:52 by xokcsgy
[Molpro/ ] [已完结]MolCAS计算的一些问题 (8/1719) xokcsgy 2013-07-13 2013-07-28 10:34:54 by xokcsgy
[Molpro/ ] [已完结]LIIC方法是如何处理的呢? (0/768) xctry 2013-07-20 2013-07-20 16:39:30 by xctry
[Molpro/ ] WF,elec,sym,spin 对于三体不可约表示序号 和自旋怎么确定? (1/489) yml956 2013-07-16 2013-07-16 14:48:46 by yml956
[Molpro/ ] [已完结]通过下面的描写能知道文章使用的是什么基组吗?谢谢 (7/919) yml956 2013-04-10 2013-07-14 12:16:47 by yml956
[Molpro/ ] [已完结]求教Molpro 如何计算自然原子电荷? (0/487) wangkd 2013-07-10 2013-07-10 16:31:05 by wangkd
[Molpro/ ] [已完结]想请教各位前辈molpro (2/653) 何缔 2013-06-26 2013-07-05 09:48:35 by 何缔
[Molpro/ ] [已完结]RASSI耦合结果怎么分析 (1/577) xokcsgy 2013-06-02 2013-06-29 17:14:53 by dongwen176
[Molpro/ ] [已完结]请教molcas中rasscf模块的ciroot的选择问题 (2/883) faigor 2013-05-17 2013-06-29 17:08:49 by dongwen176
[Molpro/ ] [已完结]硬盘不足问题 (2/540) mjjwhs 2013-06-11 2013-06-25 09:46:04 by mjjwhs
[Molpro/ ] [已完结]关于Molpro软件下载的问题 (2/1639) 王小抠儿 2013-06-05 2013-06-24 00:40:37 by beefly
[Molpro/ ] [已完结]赝势基组ECPnDF的定义 (0/1038) xiaosui1982 2013-06-13 2013-06-22 09:27:53 by xiaosui1982
[Molpro/ ] [已完结]关于一个态耦合分裂后的间隙 (2/481) xokcsgy 2013-06-13 2013-06-17 11:28:02 by xokcsgy
[Molpro/ ] Molpro 讲习班 2012年第一期 (3/1586) lyntea 2012-05-15 2013-06-16 16:10:13 by lee-town
[Molpro/ ] [已完结]原子能级 (3/834) yw_fish 2013-06-12 2013-06-15 17:39:08 by lee-town
[Molpro/ ] [已完结]molpro 基态的单点计算却得到激发态 (7/1224) haixia689 2013-05-30 2013-06-15 11:20:13 by haixia689
[Molpro/ ] [已完结]Molpro与Gaussian的输入文件如何相互转化 (2/1409) Duncunqu 2012-10-09 2013-06-13 06:24:00 by hasalready
[Molpro/ ] 高精度量子化学计算软件Molpro 入门及理论精讲课程 (3/3488) 小丑鱼YY 2013-06-08 2013-06-09 09:36:35 by stalart
[Molpro/ ] [已完结]扫描能量点的时候,势能曲线出现断点怎么办? (6/1460) 一树鸟语 2013-04-22 2013-05-21 19:20:13 by 1010500
[Molpro/ ] [已完结]关于Omega态的离解极限 (0/318) yw_fish 2013-05-16 2013-05-19 09:06:56 by yw_fish
[Molpro/ ] [已完结]ANO-RCC-VQZP基组信息 (3/1266) xokcsgy 2013-04-09 2013-05-09 20:24:14 by fmklz
[Molpro/ ] [已完结]Lquant命令如何放在计算卡中? (2/742) yw_fish 2013-04-20 2013-05-08 11:12:31 by fmklz
[Molpro/ ] [已完结]请教molcas中caspt2结果分析 (3/1342) major016 2013-04-15 2013-05-01 00:21:23 by beefly
[Molpro/ ] [已完结][关贴]势能面 (0/960) 何缔 2013-04-24 2013-04-24 21:02:20 by 何缔
[Molpro/ ] [已完结]量化方法 (0/411) xokcsgy 2013-04-19 2013-04-19 20:00:12 by xokcsgy
[Molpro/ ] [已完结]molpro可以输出Mayer键级吗 (2/531) 素年锦时111 2013-04-19 2013-04-19 14:32:30 by 素年锦时111
[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
[Molpro/ ] [已完结]关于frozen和inactive选取 (7/1115) xokcsgy 2013-04-07 2013-04-10 20:13:34 by beefly
[Molpro/ ] [已完结]molpro 计算求助 (1/540) 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
[Molpro/ ] [已完结]molcas的格式有什么基本要求? (4/632) 最后的张起灵 2013-03-27 2013-04-05 21:05:15 by 最后的张起灵
[Molpro/ ] [已完结]激子耦合 (2/2307) maizui2003 2013-03-26 2013-03-31 18:27:06 by maizui2003
[Molpro/ ] [已完结]state 1,1 等表示什么意思 (3/881) lihao_1990 2013-03-13 2013-03-30 16:22:07 by ggdh
[Molpro/ ] [已完结]Molpro利用FCI计算激发态的算例 (0/823) lwb0905 2013-03-21 2013-03-21 08:55:21 by lwb0905
[Molpro/ ] [已完结]审稿人提出我的激发态计算要避免交叉态,是什么意思? (7/1126) stucgh 2013-03-12 2013-03-15 08:51:58 by stucgh
[Molpro/ ] 【求助】molpro试算 (4/1149) zhilv 2011-02-25 2013-03-01 18:18:01 by 974358979
[Molpro/ ] [已完结]【新手求助】出现了RHF不收敛的情况。需要用到 ignore_error这个命令 (3/1507) lihao_1990 2012-11-29 2013-02-14 18:03:02 by kennstorm
[Molpro/ ] [已完结]molpro运行错误 (1/709) sunxueli87 2013-01-12 2013-01-31 09:31:25 by qqqxiaoshu
[Molpro/ ] [已完结][关贴]谁愿意帮助呢 (3/428) jinyanzi20 2013-01-13 2013-01-13 21:27:18 by jinyanzi20
[Molpro/ ] [已完结]自选轨道耦合计算出错怎么办 (0/399) liuhui123456 2013-01-01 2013-01-01 10:02:32 by liuhui123456
[Molpro/ ] [已完结]哪位高手有Intermolecular interactions:这本书? (5/678) 906980368 2012-02-10 2012-12-18 06:05:10 by jjww0001
[Molpro/ ] [已完结]multi 能量收敛,ROHF不收敛 (1/696) luqing6879 2012-12-17 2012-12-17 14:38:49 by fmklz
[Molpro/ ] [已完结]请问molpro加电场的问题 (1/426) hdh912 2012-12-12 2012-12-14 17:00:22 by fatpig8832
[Molpro/ ] [已完结]molpro 算例求助 (0/435) duthg 2012-12-13 2012-12-13 16:12:00 by duthg
[Molpro/ ] [已完结]molpro中的单位问题 (1/626) yml956 2012-12-03 2012-12-03 10:34:18 by yml956
[Molpro/ ] [已完结]micro iteration not converged (0/293) luqing6879 2012-11-30 2012-11-30 06:39:42 by luqing6879
[Molpro/ ] [已完结]molpro 安装问题 (0/815) duthg 2012-11-28 2012-11-28 16:08:26 by duthg
[Molpro/ ] [已完结]【新手求助】关于molpro中的wf值 (0/841) lihao_1990 2012-11-20 2012-11-20 10:10:37 by lihao_1990
[Molpro/ ] 【求助】选择活化空间有什么技巧    ( 1 2 ) (10/2000) she2holyboy 2010-12-15 2012-11-15 05:27:03 by 121099
[Molpro/ ] [已完结]molpro 的SAPT 中出错 (4/836) qishiyy 2012-10-15 2012-11-10 14:50:01 by qishiyy
[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
[Molpro/ ] [已完结]MOLPRO (1/420) 一树鸟语 2012-10-26 2012-10-28 11:41:40 by virtualzx
[Molpro/ ] [已完结]请问mrci 和mrci+q的区别 (8/2543) luqing6879 2012-09-30 2012-10-19 23:39:15 by luqing6879
[Molpro/ ] [已完结]MOLPRO问题求助 (金币≥10)(3/163) jujiao201060 2011-05-30 2012-10-16 07:57:32 by lipeiling
[Molpro/ ] [已完结]各位大侠,求帮助! (1/803) superzxm2009 2011-08-20 2012-10-16 07:50:42 by lipeiling
[Molpro/ ] Molpro中MRCI级别参考系数的区别 (3/1513) physics7778 2012-09-28 2012-10-08 10:15:47 by lishengzhou
[Molpro/ ] [已完结][关贴]molcas怎么安装 (1/1593) nxh2007 2012-04-18 2012-09-21 20:17:45 by dongwen176
[Molpro/ ] [已完结]求助,molcas计算seward出错。 (1/430) wenjun_ustc 2012-05-09 2012-09-21 20:12:00 by dongwen176
[Molpro/ ] [已完结]molpro H原子的caspt2怎么算啊! (2/721) zm_tbw 2012-09-10 2012-09-10 11:40:46 by zm_tbw
[Molpro/ ] [已完结]请教一个基组的问题 (3/791) lee-town 2012-09-07 2012-09-09 22:44:05 by wangf44
[Molpro/ ] 各位为什么选择molpro? (4/1251) zhuangzk 2012-08-20 2012-08-24 17:07:44 by wangf44
[Molpro/ ] 【求助】molpro中的CASSCF计算问题 (2/1749) suntao1982 2010-11-28 2012-07-16 14:12:33 by 张田雷
[Molpro/ ] molpro licence (3/1093) kent1022 2012-07-13 2012-07-14 00:59:19 by beefly
[Molpro/ ] [已完结]casscf中轨道的调整 (1/1392) yqzhang6518 2011-06-21 2012-06-19 13:05:59 by 左手疗伤
[Molpro/ ] [已完结]Molpro so 计算问题,求帮助 (1/746) bin_tiao 2011-12-25 2012-05-21 06:59:40 by lipeiling
[Molpro/ ] [已完结]molpro 运行出错 (1/1073) mawenfeng415 2012-04-19 2012-05-07 15:19:54 by may5
[Molpro/ ] [已完结]MOLCAS 如何做MRSDCI (2/466) nwwolfchj 2012-04-22 2012-04-23 12:58:26 by nwwolfchj
[Molpro/ ] [已完结]MOLCAS并行计算安装方法 (5/2275) dongwen176 2012-04-15 2012-04-19 15:35:24 by dongwen176
[Molpro/ ] [已完结]molpro 运行出错 (3/808) mawenfeng415 2012-04-17 2012-04-18 14:31:12 by mawenfeng415
[Molpro/ ] Molcas 执照问题! (5/780) nwwolfchj 2012-04-14 2012-04-16 09:14:31 by 风间的记忆
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