| 查看: 4827 | 回复: 42 | |||
| 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 | |||
wuy069铁杆木虫 (正式写手)
|
[交流]
【分享】ADF2009 Linux and windows；ADF2010.02 windows 已有16人参与
|
||
|
ADF2009 Linux http://d.namipan.com/d/c4b8fd2eb ... 4d419d9dc06ebbd8a0b有虫友反映Linux纳米盘链接有问题，我把Linux版的放在了一个公共邮箱qsc069@126.com密码abc123 windows http://d.namipan.com/d/e081262a3 ... 27efb21c6bda0f23e14 ADF2010.02 windows http://u.115.com/file/bh5uvyvk#adf2010_02_pc_windows_platform_mpi.zip [ Last edited by wuy069 on 2011-7-4 at 17:48 ] |
回复此楼» 猜你喜欢
招生材料与化工、环境科学调剂研究生
已经有5人回复
-
河南理工大学化工学院招收调剂生啦！
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有168人回复
-
湖南大学刘巧玲课题组2026年博士研究生招生信息
已经有28人回复
-
南方科技大学表面催化反应动力学研究课题组招收2026届博士生
已经有1人回复
-
招收博士一名-宁波大学
已经有0人回复
-
北京邮电大学物理学院老师招收博士生
已经有3人回复
-
Comsol 6.0 桶内肥料产热产湿过程模拟求助
已经有1人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有37人回复
-
大湾区大学刘天辉课题组招收2027级博士生（与中山大学物理学院联合培养）
已经有82人回复
» 本主题相关商家推荐: (我也要在这里推广)
beefly
专家顾问 (职业作家)
地沟油冶炼专家
-
专家经验: +459 - QC强帖: 12
- 应助: 88 (初中生)
- 金币: 13465
- 散金: 27307
- 红花: 302
- 帖子: 4690
- 在线: 929.3小时
- 虫号: 408372
- 注册: 2007-06-21
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 计算模拟
29楼2010-12-09 22:38:39
userhung
禁虫 (文学泰斗)
木虫博士
- 应助: 1505 (讲师)
- 贵宾: 1.347
- 金币: 107941
- 红花: 241
- 沙发: 413
- 帖子: 122982
- 在线: 4265.2小时
- 虫号: 119626
- 注册: 2005-11-28
- 专业: 粒子物理学和场论
3楼2009-12-25 17:26:34
wuy069
铁杆木虫 (正式写手)
- 应助: 20 (小学生)
- 金币: 7921.9
- 散金: 15
- 红花: 10
- 帖子: 506
- 在线: 549.1小时
- 虫号: 760723
- 注册: 2009-04-30
- 性别: GG
- 专业: 理论和计算化学
|
ADF 2009.01 In comparison to ADF 2008.01, the 2009.01 release offers the following new functionality: • Exchange-correlation functionals ◦ Gradients and numerical frequencies with hybrid xc potentials (geometry optimization, TS, IRC, LT, numerical frequencies) ◦ Hybrids for excitation energies and NMR chemical shifts. PBE0 hybrid for NMR spinspin couplings ◦ meta-GGA's (M06-L, TPSS) and meta-hybrids (M06, TPSSh) during the SCF and optimizations ◦ exact exchange optimized effective potential method (OEP) ◦ Hybrid functionals with user-defined percentage of HF exchange ◦ Dispersion-corrected functionals for heavier elements • Spectroscopic properties ◦ Resonance Raman implementation using excited-states finite lifetime ◦ magnetic circular dichroism (MCD), A, B, and C terms ◦ Verdet constant and Faraday B term ◦ Mössbauer spectroscopy ◦ perturbative inclusion spin-orbit coupling in excitation energies ◦ COSMO in Time-Dependent DFT ◦ Nuclear Resonance Vibrational Spectroscopy (NRVS) • General, SCF convergence, environment models, analysis ◦ Mobile Block Hessian (MBH) method for fast frequency calculations ◦ Block constraints ◦ Finite size nucleus ◦ Parameter files for DFTB ◦ Energy-DIIS and ARH to solve problematic cases for SCF convergence ◦ Spin-flip method for converging broken-symmetry systems ◦ Self-Consistent Reaction Field (SCRF) ◦ FDE total energy and interaction energy ◦ Improvements in multi-level QUILD program including GUI support ◦ Energy analysis: Natural Orbitals for Chemical Valence (ETS-NOCV) Apart from this new functionality and performance improvements, certain bugs have been fixed. Starting from ADF2009.01 the default PBE functional uses LDA PW92, instead of LDA VWN, and uses for the GGA part routines provided by Burke. |
4楼2009-12-25 18:43:48
llhxaustin
木虫 (著名写手)
- 应助: 1 (幼儿园)
- 金币: 4494.5
- 红花: 7
- 帖子: 2749
- 在线: 174小时
- 虫号: 143679
- 注册: 2005-12-22
- 性别: GG
- 专业: 理论和计算化学
5楼2009-12-25 19:46:08
200