24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

baomamotuo

新虫 (小有名气)

应助: 1 (幼儿园)
金币: 471
散金: 30
红花: 1
帖子: 98
在线: 41.8小时
虫号: 3101358
注册: 2014-03-30
性别: GG
专业: 理论和计算化学

[求助] 基组的选择

对于包括第一行过渡金属的一系列分子体系（例如C60+V等），只优化结构，如果用的基组是STO-3g或者3-21g，结果收敛，而没用lanl2dz，那么得到的结构可取吗？算包含过渡金属的体系，一定要用赝势基组吗？

回复此楼

» 猜你喜欢

» 本主题相关商家推荐: (我也要在这里推广)

1楼 2014-09-24 20:40:02

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

chrinide

木虫 (正式写手)

QC强帖: 1
应助: 20 (小学生)
金币: 2460.3
红花: 5
帖子: 431
在线: 541.4小时
虫号: 488931
注册: 2007-12-31
专业: 宇宙学

引用回帖:

20楼: Originally posted by agent99 at 2014-10-03 01:03:26
这个机子没人排队所以在上面测试的...但是以我的经验，你所谓的
“QZ纯DF100个周期表前三行的元素的计算分分钟的事情 c原子怎么能算重原子呢 i72600 c60+AU QZ全电子标量相对论能量四核并行496秒搞定”
即使在 ...

2600K 单核心， win7 64位：
Timing: 2193.00 sec
Atomic Coordinates:
6    2.60045444  -0.72637405 2.30595169
6    2.60045444 0.72637406 2.30595169
6    1.42515656 1.17529793 3.03232573
6    0.69878257 0.00000000 3.48124959
6    1.42515656  -1.17529793 3.03232573
6 -0.69878257 0.00000000 3.48124959
6 -1.42515656  -1.17529793 3.03232573
6 -0.72637398  -2.30595187 2.60045433
6    0.72637398  -2.30595187 2.60045433
6    3.03232578 1.42515662 1.17529776
6    2.30595174 2.60045443 0.72637399
6    1.17529781 3.03232581 1.42515652
6    0.72637398 2.30595187 2.60045433
6 -2.60045444  -0.72637406 2.30595169
6 -2.60045444 0.72637405 2.30595169
6 -1.42515656 1.17529793 3.03232573
6    0.00000000 3.48124961 0.69878254
6 -1.17529781 3.03232581 1.42515652
6 -0.72637398 2.30595187 2.60045433
6 -3.03232578 1.42515662 1.17529776
6 -2.30595174 2.60045444 0.72637399
6 -1.17529781  -3.03232581 1.42515652
6 -2.30595174  -2.60045443 0.72637399
6 -3.03232578  -1.42515662 1.17529776
6 -3.48124960  -0.69878257 0.00000000
6 -3.48124960 0.69878257 0.00000000
6    1.17529781  -3.03232581 1.42515652
6    2.30595174  -2.60045443 0.72637399
6    3.03232578  -1.42515662 1.17529776
6    3.48124960  -0.69878257 0.00000000
6    3.48124960 0.69878257 0.00000000
6    2.30595174 2.60045443  -0.72637399
6    1.17529781 3.03232581  -1.42515652
6    0.00000000 3.48124961  -0.69878254
6 -2.30595174 2.60045444  -0.72637399
6 -1.17529781 3.03232581  -1.42515652
6 -3.03232578 1.42515662  -1.17529776
6    0.00000000  -3.48124961 0.69878254
6    3.03232579 1.42515662  -1.17529776
6    2.60045444 0.72637406  -2.30595169
6    2.60045444  -0.72637406  -2.30595169
6    3.03232578  -1.42515662  -1.17529776
6    0.72637398 2.30595187  -2.60045433
6    1.42515656 1.17529793  -3.03232573
6 -3.03232578  -1.42515662  -1.17529776
6 -2.60045444  -0.72637406  -2.30595169
6 -2.60045444 0.72637405  -2.30595169
6 -1.42515656 1.17529793  -3.03232573
6 -0.72637398 2.30595187  -2.60045433
6    0.00000000  -3.48124961  -0.69878254
6    1.17529781  -3.03232581  -1.42515652
6    2.30595174  -2.60045443  -0.72637399
6 -1.17529781  -3.03232581  -1.42515652
6 -2.30595174  -2.60045444  -0.72637399
6    1.42515656  -1.17529793  -3.03232573
6    0.72637398  -2.30595186  -2.60045433
6 -0.69878257 0.00000000  -3.48124959
6    0.69878257 0.00000000  -3.48124959
6 -0.72637398  -2.30595187  -2.60045433
6 -1.42515656  -1.17529793  -3.03232573
  79    0.00000000 0.00000000 0.00000000

eng>$Energy
eng> E=-2.130897642460e+04
eng> D=-8.53146518e-03 -1.93857406e-02 -7.72676303e-04
eng>$end

============================================================

Memory used = 36840 KB
  Disk  used = 359987 KB,          0 KB written,    2164981 KB read

CPU  time = 2192.06 sec = 36.53 min = 0.61 hr = 99.96%
REAL time = 2193.00 sec = 36.55 min = 0.61 hr
ratio    = 99.96%

date: Wed Oct  8 12:20:54 2014

time: Initial Guess                   :    1.5 0.0%
time: atomic calculations             :    0.2 100.0%    0.0
time: One-Electron Integrals          :    4.8  96.7%    5.0
time: Diagonalize                   : 11.4 100.0%    8.0
time: Matrix Multiply                : 85.2 100.0% 85.0
time: Orthogonalize                   :    1.1 100.0%    1.0
time: SCF Equations                   :  2189.3 100.0%  2190.0
time: Inversion of V-Matrix          :    3.6 100.0%    3.0
time: Coulomb-type Integrals          :  1529.8  99.6%  1536.0
time: Grid Construction             : 90.0  98.9% 91.0
time: Numerical Integration          : 455.0 100.0% 453.0
time: Diagonalization                : 11.3 100.0%    8.0
time: Plane Rotations                :    0.0 0.0%    0.0
time: Lagrangian                      :    0.0 0.0%
time: scf equations                   :  1360.9  99.9%  1362.0
time: Ex. - Corr.  Response          : 271.7 100.0% 269.0
time: rotate                         :    4.4 100.0%    1.0