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第一性原理
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[
热点
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遇见不省心的家人很难过
otani
2026-02-09
刚刚
[
MS
]
MS如何算Fe3O4?
(0/458)
344526558
2012-06-08
2012-06-08 15:00:11
by
344526558
[
MS
]
[已完结]
求助CdNb2O6晶体结构数据
(0/316)
lilingdong
2012-06-08
2012-06-08 11:35:44
by
lilingdong
[
MS
]
[已完结]
高手帮忙看看我CASTEP计算时出现的问题
(0/313)
zrm000
2012-06-08
2012-06-08 10:36:09
by
zrm000
[
MS
]
[已完结]
如何计算未占据态
(2/918)
dujunhui
2012-06-01
2012-06-08 08:49:27
by
dujunhui
[
MS
]
[已完结]
[关贴]
有关极性的讨论
(2/303)
李佳佳佳
2012-05-30
2012-06-08 08:31:17
by
李佳佳佳
[
MS
]
[已完结]
资源
(1/302)
王璇wangxuan
2012-06-07
2012-06-07 23:26:16
by
youzhizhe
[
MS
]
MS结构优化时的选项
(0/508)
slogger
2012-06-07
2012-06-07 19:40:08
by
slogger
[
MS
]
[已完结]
Forcite动力学计算达不到平衡
(0/816)
pumf
2012-06-07
2012-06-07 16:12:43
by
pumf
[
MS
]
[已完结]
有办法调节doml计算UV时计算的波长范围吗?
(2/299)
jiewei
2012-06-06
2012-06-07 15:49:15
by
jiewei
[
MS
]
[已完结]
立方晶系各向异性系数A讨论
(2/1501)
hwceng0816
2012-06-07
2012-06-07 15:37:04
by
hwceng0816
[
MS
]
[已完结]
Castep计算优化出现错误,不知是何原因
(7/1516)
Montton
2012-05-28
2012-06-07 14:23:32
by
晓阳轻轻
[
MS
]
[已完结]
解读势能面、HOMO以及LUMO轨道
(5/1492)
WJ-MS
2012-06-04
2012-06-07 13:38:30
by
WJ-MS
[
MS
]
[已完结]
MS建模问题……呜呜……急死我了
(
1
2
)
(12/2286)
damihu2011
2012-03-30
2012-06-07 12:25:21
by
damihu2011
[
MS
]
[已完结]
看看大做第一性原理都是做哪些方面的
(0/233)
hwceng0816
2012-06-06
2012-06-06 22:24:14
by
hwceng0816
[
MS
]
想与大家交流下MS软件的使用情况,比如画八面体或四面体结构图
(5/3231)
navolo
2012-06-05
2012-06-06 18:07:10
by
navolo
[
MS
]
第一性原理计算发文章
(
1
2
3
)
(20/4223)
hwceng0816
2012-04-11
2012-06-06 15:27:41
by
franch
[
MS
]
[已完结]
如何计算空位形成能,缺陷形成能,溶解能等
(1/4953)
xx4751
2012-06-06
2012-06-06 11:59:13
by
xueht987
[
MS
]
[已完结]
castep 计算分波态密度求和不等于总态密度
(3/792)
kuiziyang
2012-06-05
2012-06-06 11:27:22
by
贺仪
[
MS
]
[已完结]
S掺杂的石墨计算,前后不一致?
(0/415)
qi-cheng
2012-06-06
2012-06-06 10:26:16
by
qi-cheng
[
MS
]
[已完结]
Dmol3 搜索过渡态失败
(0/682)
WJ-MS
2012-06-06
2012-06-06 09:37:19
by
WJ-MS
[
MS
]
[已完结]
dmol dynamic计算后构型的单点能计算不收敛
(4/927)
houfeifan
2012-06-03
2012-06-05 19:17:06
by
安德
[
MS
]
[已完结]
求MS4.0或MS5.0均可!谢谢
(2/290)
LuPeng5366
2012-06-05
2012-06-05 17:36:44
by
qiqi2926
[
MS
]
[已完结]
MS的哪个模块能计算缺陷红外吸收的局域振动模(LVM)?
(0/323)
silikiwi
2012-06-05
2012-06-05 13:23:56
by
silikiwi
[
MS
]
[已完结]
关于差分电子密度图中成键情况及相互作用的分析
(9/2615)
silikiwi
2012-03-30
2012-06-05 12:31:18
by
晓阳轻轻
[
MS
]
[已完结]
Atomic Populations
(
1
2
)
(13/1624)
currentyoungman
2011-07-15
2012-06-05 12:20:59
by
w2056275
[
MS
]
[已完结]
CASTEP中关于F元素的晶体能量
(0/460)
wzfenghun
2012-06-05
2012-06-05 10:42:39
by
wzfenghun
[
MS
]
关于smearing的作用的图解
(0/675)
zhangdy
2012-06-05
2012-06-05 09:47:28
by
zhangdy
[
MS
]
[已完结]
请问用CASTEP计算出的吸附能为1~3 eV(>0),是什么原因造成的?
(0/743)
zrm000
2012-06-05
2012-06-05 09:05:32
by
zrm000
[
MS
]
[已完结]
CASTEP计算精度低是不是意味着要被拒稿?
(9/1292)
hwceng0816
2012-06-02
2012-06-05 08:56:51
by
liliangfang
[
MS
]
[已完结]
dynamic过程的布居分析
(0/248)
houfeifan
2012-06-05
2012-06-05 07:35:23
by
houfeifan
[
MS
]
[已完结]
MS打开license出现问题
(6/755)
mirror27
2012-06-02
2012-06-04 19:56:53
by
mirror27
[
MS
]
求教MS导入XRD数据转化?
(3/1009)
wgj501
2011-05-01
2012-06-04 19:45:25
by
llvv
[
MS
]
[已完结]
CASTEP计算光学性质
(3/1113)
fyh987
2012-06-04
2012-06-04 19:07:03
by
fyh987
[
MS
]
【求助】reflex导入实验数据
(2/889)
l07455
2010-10-29
2012-06-04 12:16:18
by
lehai1010
[
MS
]
[已完结]
体模量的问题
(
1
2
)
(评阅-20)
(10/1794)
牛皮糖耶
2012-06-03
2012-06-04 10:10:19
by
牛振威
[
MS
]
请问如何计算不同温度下的声子态密度
(2/991)
fenyaowang
2012-05-31
2012-06-04 09:27:48
by
fenyaowang
[
MS
]
第一性原理投稿前精度有点低怎么办?
(评阅-20)
(15/1684)
hwceng0816
2012-06-02
2012-06-03 17:09:05
by
calos818
[
MS
]
【求助】MS的gateway(网关)到底是起什么作用的。
(
1
2
3
)
(20/2738)
liweiaudi
2010-04-01
2012-06-03 12:04:12
by
lorna639
[
MS
]
[已完结]
MS中bond的疑惑
(3/1143)
xiaoluoj
2012-06-01
2012-06-03 10:28:48
by
longwangye
[
MS
]
MS5.5安装
(3/449)
hwceng0816
2012-02-19
2012-06-03 08:18:13
by
lorna639
[
MS
]
[已完结]
问问哥哥姐姐们关于催化剂建模的一点问题
(
1
2
)
(16/1368)
青青97
2012-05-31
2012-06-02 23:10:48
by
贺仪
[
MS
]
[已完结]
castap
(6/1601)
USTC_STM
2012-05-31
2012-06-02 20:09:54
by
USTC_STM
[
MS
]
[已完结]
高压下第一性原理计算文章投MSEA怎么样?
(5/959)
hwceng0816
2012-05-31
2012-06-02 19:54:53
by
雁儿霏霏
[
MS
]
[已完结]
[求助] 要做MS计算,组里边有6-8万的预算,帮忙推荐个配置吧。
(6/1402)
yefeixjtu
2012-03-16
2012-06-02 15:05:37
by
tequila2008
[
MS
]
[已完结]
castep固定体积几何优化
(2/616)
zhuzhudgyg
2012-06-01
2012-06-02 08:36:02
by
zhuzhudgyg
[
MS
]
[已完结]
oC8,晶体结构
(0/344)
superstat54
2012-06-01
2012-06-01 21:14:22
by
superstat54
[
MS
]
[已完结]
怎样切得矩形的Fe(110)表面
(2/500)
tymnj
2012-05-31
2012-06-01 17:44:41
by
tymnj
[
MS
]
MS优化的结果中怎样查看两个键之间的夹角
(9/1306)
leon11012
2012-02-27
2012-06-01 16:20:25
by
xx4751
[
MS
]
【求助】MS结构优化分析与结构图
(6/2310)
眉峰
2010-08-22
2012-06-01 16:16:26
by
xx4751
[
MS
]
[已完结]
服务器意外断电后发现castep计算速度明显变慢,求原因?
(0/435)
wuguohao111
2012-06-01
2012-06-01 10:41:12
by
wuguohao111
[
MS
]
【求助】Material studio 中的原子是否可以设置为半透明?
(4/5033)
huijiany
2010-12-08
2012-06-01 07:49:07
by
wangyujia
[
MS
]
有虫友用DFTB+吗?
(1/390)
love5264
2012-05-30
2012-06-01 06:22:18
by
ChemiAndy
[
MS
]
[已完结]
MS计算结果中电荷布局如何具体分析,(已搜索没找到需要的本质问题)
(2/591)
guolianshun
2011-09-11
2012-05-31 18:47:09
by
wuguohao111
[
MS
]
[已完结]
LDA+U和GGA+U问题
(7/1495)
fyh987
2012-05-29
2012-05-31 18:45:00
by
fyh987
[
MS
]
ms算声子谱(态密度)不光滑
(4/1761)
fenyaowang
2012-05-30
2012-05-31 15:28:48
by
souledge
[
MS
]
[已完结]
MS5.5中DMol3中读不出分子轨道
(2/632)
yhpan
2012-04-13
2012-05-31 15:11:27
by
yhpan
[
MS
]
[已完结]
表面弛豫优化结果表明d值没有变化
(2/355)
yourne
2012-05-27
2012-05-31 12:15:51
by
yourne
[
MS
]
[已完结]
求助一维周期性的设定
(2/512)
flymice
2012-05-27
2012-05-31 11:14:28
by
ym23
[
MS
]
[已完结]
利用MS建立石墨烯纳米带后如何进行计算
(2/2887)
来去无风6988
2012-05-30
2012-05-31 09:41:10
by
来去无风6988
[
MS
]
[已完结]
分子动力学
(2/323)
WJ-MS
2012-05-29
2012-05-30 20:41:51
by
WJ-MS
[
MS
]
收敛问题
(1/797)
slogger
2012-05-30
2012-05-30 19:38:41
by
sunboyccc
[
MS
]
[已完结]
分子动力学计算
(0/572)
shui449
2012-05-30
2012-05-30 17:41:47
by
shui449
[
MS
]
[已完结]
如何用MS计算O2分子基态能量,O-O键能,MO分布?
(8/2590)
rainxin2008
2012-05-29
2012-05-30 11:08:52
by
rainxin2008
[
MS
]
[已完结]
前辈们,对硅酸三钙晶体怎么进行MS建模?
(0/523)
jinlong8937
2012-05-30
2012-05-30 10:02:49
by
jinlong8937
[
MS
]
[已完结]
MS中怎么画单层原子分开的图
(4/1593)
youzhiren
2012-05-29
2012-05-30 08:45:08
by
sunboyccc
[
MS
]
[已完结]
无法运行计算
(3/391)
xiexh439
2012-05-14
2012-05-30 08:42:57
by
xiexh439
[
MS
]
[已完结]
前线轨道能量
(1/853)
WJ-MS
2012-05-29
2012-05-29 23:16:16
by
uuv2010
[
MS
]
[已完结]
castep
(1/266)
hanqingyan
2012-05-29
2012-05-29 23:06:12
by
uuv2010
[
MS
]
[已完结]
请问物理吸附和化学吸附形成能的范围是多少?
(2/3965)
jhniu8233
2012-05-27
2012-05-29 21:32:24
by
hanqingyan
[
MS
]
[已完结]
server console中新建一个server gateway
(4/564)
xuduopeter
2012-05-26
2012-05-29 20:55:11
by
k_now
[
MS
]
[已完结]
用castep计算声子谱错误
(1/2018)
zhdear
2011-11-28
2012-05-29 07:41:56
by
qufairy2008
[
MS
]
关于MS集群组建过程中网卡相关的问题总结
(评阅+10)
(1ST强帖+1)
(2/581)
lbambool
2012-01-17
2012-05-29 03:24:00
by
cenwanglai
[
MS
]
[已完结]
Cr5O12 的晶体结构构造
(0/879)
cwqfei
2012-05-28
2012-05-28 14:55:31
by
cwqfei
[
MS
]
[已完结]
求FePt的结构
(2/311)
luoyanfeng
2012-05-26
2012-05-28 11:48:14
by
luoyanfeng
[
MS
]
如何建模
(5/485)
lorna639
2012-05-26
2012-05-28 10:47:28
by
xylz6188
[
MS
]
[已完结]
Mulliken Hirshfeld分析电荷转移
(3/3303)
scq123
2012-05-28
2012-05-28 10:29:15
by
huangll99
[
MS
]
[已完结]
急求:在castep中掺杂新的原子后,为什么化学键还是显示的是原有原子之间的化学键?
(1/406)
yqkwww
2012-05-28
2012-05-28 09:05:31
by
huangll99
[
MS
]
[已完结]
急问MS4.0可以算金属的声子吗
(
1
2
)
(11/965)
zhuzhudgyg
2012-05-08
2012-05-27 14:10:00
by
xueht987
[
MS
]
[已完结]
计算过程出现错误,望解答。。。
(0/343)
gouziguai945
2012-05-26
2012-05-26 13:21:16
by
gouziguai945
[
MS
]
[已完结]
MS计算 CPU没有使用
(6/1068)
wydzyx2003
2011-08-28
2012-05-26 05:51:58
by
s20080718
[
MS
]
[已完结]
拒绝的权限
(4/376)
gy850501
2012-05-25
2012-05-25 23:23:51
by
gy850501
[
MS
]
castep计算完后如何确定哪条能级是什么电子构成的
(6/1215)
wuguohao111
2012-05-25
2012-05-25 20:33:40
by
dxcharlary
[
MS
]
论坛里面没有关于castep z中orbitals有什么用,如何分析的帖子,希望大家过来讨论一下
(4/1309)
wuguohao111
2012-05-25
2012-05-25 20:26:58
by
dxcharlary
[
MS
]
[已完结]
求助关于单斜型WO3活性表面的问题
(2/369)
leachmond
2012-05-24
2012-05-25 09:27:01
by
吕洁丽霞
[
MS
]
[已完结]
相同条件,从50步变成1000步,吸附能不同
(3/334)
billly6
2012-05-24
2012-05-25 09:06:24
by
billly6
[
MS
]
【求助】MS linux 安装出现问题,提示:Failed to find folder %LP_LOCATION%.
(5/1744)
fangyongxinxi
2011-02-02
2012-05-25 07:36:01
by
fangyongxinxi
[
MS
]
[已完结]
Blends计算结果差异大
(1/399)
水月笼沙
2012-05-24
2012-05-24 22:19:24
by
水月笼沙
[
MS
]
[已完结]
MS软件中的图片能够导入到origin吗?
(4/1231)
学员MQJm92
2012-05-23
2012-05-24 22:15:07
by
xueht987
[
MS
]
[已完结]
求助MS中Dmol3模块能计算的数据有哪些?
(3/958)
晶晶(辉县)
2012-05-17
2012-05-24 20:44:26
by
晶晶(辉县)
[
MS
]
【求助】哪位大侠用过onetep计算几何优化?
(4/1042)
bhcsmay
2010-10-25
2012-05-24 19:15:47
by
wangqunqun33
[
MS
]
【求助】画声子谱
(6/1233)
newton3915
2010-11-20
2012-05-24 17:01:32
by
乐石||
[
MS
]
[已完结]
MS起初运行时就出错,而且不管运行什么都是,会不会是安装的问题啊?
(6/1501)
604179362
2011-06-21
2012-05-24 12:06:43
by
986663916
[
MS
]
[已完结]
求助用MS计算声子谱出错的问题
(
1
2
)
(15/3017)
yujia1983
2012-04-13
2012-05-24 10:19:28
by
njuedu007
[
MS
]
[已完结]
关于Core level spectroscopy的计算和分析
(
1
2
)
(12/1852)
张强小虫
2012-04-12
2012-05-24 09:39:47
by
huhuanwubian
[
MS
]
[已完结]
DMol3 出错
(2/436)
baoyuan6969
2011-06-07
2012-05-24 06:21:19
by
qi-cheng
[
MS
]
[已完结]
castep 计算中出现问题,求高手帮助!
(0/354)
kattygirl
2012-05-23
2012-05-23 21:12:20
by
kattygirl
[
MS
]
ICSD晶体结构数据的晶胞和文献上的不一样
(9/1672)
hwceng0816
2012-05-19
2012-05-23 17:11:59
by
njut
[
MS
]
求助 态密度分析赝带隙
(评阅-5)
(2/1311)
hwceng0816
2012-05-19
2012-05-23 16:06:52
by
Gubil
[
MS
]
[已完结]
DOS 图 请大侠指教啊!
(3/545)
931938112
2012-05-23
2012-05-23 12:48:43
by
shmilylxc
[
MS
]
[已完结]
求Al-Zn-Mg-Cu-Zr合金的数据库或求计算相图
(3/1620)
lucjan428
2012-05-03
2012-05-22 17:09:27
by
yuwenxianglong
15017
104/151
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