²é¿´: 4759  |  »Ø¸´: 42
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

wuy069

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾·ÖÏí¡¿ADF2009 Linux and windows£»ADF2010.02 windows ÒÑÓÐ16È˲ÎÓë

ADF2009
Linux
http://d.namipan.com/d/c4b8fd2eb ... 4d419d9dc06ebbd8a0bÓгæÓÑ·´Ó³LinuxÄÉÃ×ÅÌÁ´½ÓÓÐÎÊÌ⣬ÎÒ°ÑLinux°æµÄ·ÅÔÚÁËÒ»¸ö¹«¹²ÓÊÏäqsc069@126.comÃÜÂëabc123
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 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

12345

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

userhung

½û³æ (ÎÄѧ̩¶·)

ľ³æ²©Ê¿

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
Â¥Ö÷ÄÜ×öһϽéÉÜÂð£¿
3Â¥2009-12-25 17:26:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 43 ¸ö»Ø´ð

wuy069

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

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.
4Â¥2009-12-25 18:43:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

llhxaustin

ľ³æ (ÖøÃûдÊÖ)

Õâ¸ö£¬¿ÉÊÇÒª³¬¼¶ÍƼöµÄ¡£
¿Éϧ²»ÄÜÆÀ¼Û°¡
лл
5Â¥2009-12-25 19:46:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

llhxaustin

ľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
¶ÔÁË£¬ÓиöÎÊÌ⣬ÄǸöLINUX°æ¡¡±¾µÄ£¬ÏÂÔØºÃÏóÓеãÎÊÌ⣬×ÜÊÇÏÔʾ¡°·þÎñÔÝʱÎÞ·¨¡±¡£ÁíÒ»¸öºÃÓá£Â¥Ö÷ÄÜ»»¸öÃû×ÖÔÙ´«Ò»´ÎÂð£¿
6Â¥2009-12-25 20:41:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] ¹ú×ÔÈ»ÃæÉϸ´ÅÌ~»¶Ó­ÌÖÂÛ (½ð±Ò+5) +10 ÇçÌì¼ÓÓÍ 2026-08-26 11/550 2026-08-27 16:35 by msuhlx
[»ù½ðÉêÇë] Ϊʲô×ÊÖúÊý¸÷´ó¸ßУ¶¼´´Ð¸ߣ¬×Ô¼ºÉêÇëÔõô¾ÍÕâôÄÑ +7 Kittylucky 2026-08-27 7/350 2026-08-27 16:31 by msuhlx
[»ù½ðÉêÇë] »ù½ðδÖУ¬ÕâÖÖ´ð¸´ÊÇÄ£°åÂ𣿠+5 zhaosm1982 2026-08-27 6/300 2026-08-27 16:00 by lfy8008
[»ù½ðÉêÇë] ¿´°åÉÏÕâô¶àÖеģ¬ÓеãÏñ50ÈËȺÀï49¸öÈ˶¼ÊÇÆ­×ÓµÄÄÇÖָоõ¡­¡­ +5 a089 2026-08-26 6/300 2026-08-27 14:05 by jonewore
[ÎÄѧ·¼²ÝÔ°] ÃÎÏë +3 myrtle 2026-08-26 3/150 2026-08-27 10:01 by angelyueyi
[½Ìʦ֮¼Ò] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.551.O.5.4,¿ÆÄ¿È«,¿ÉÙ¤¼± +3 LIbGuocjEEYw 2026-08-26 4/200 2026-08-27 04:33 by Ie9AyIAvGbvs
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O.55.1.O.54,¿ÆÄ¿ÆëÈ«,¿É+¼± +3 LIbGuocjEEYw 2026-08-26 4/200 2026-08-27 02:01 by Ie9AyIAvGbvs
[»ù½ðÉêÇë] ϵͳ²é²»µ½ +10 ¶­°Ëǧ 2026-08-26 10/500 2026-08-26 16:30 by Equinoxhua
[»ù½ðÉêÇë] Ôõô²é°¡ +5 huang1991js 2026-08-26 5/250 2026-08-26 16:09 by Equinoxhua
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+25 ľˮ˼¶¹ 2026-08-25 28/1400 2026-08-26 14:53 by draco1987
[»ù½ðÉêÇë] ϵͳ½ø²»È¥ +4 yanglien 2026-08-26 5/250 2026-08-26 11:10 by wenfengw83
[»ù½ðÉêÇë] ÏîÄ¿ÐÅÏ¢ºÍ¾­·ÑÐÅÏ¢ÔÚϵͳÀï¶¼¿ÉÒÔ¿´µ½ÁË +6 wittyboy 2026-08-26 14/700 2026-08-26 10:55 by wittyboy
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ¹úºÏÏÖÔڲ鲻µ½ÁËÂ𣿠+10 chengyan1220 2026-08-24 20/1000 2026-08-26 08:57 by peasantsprig
[»ù½ðÉêÇë] Å£À´£¡Ã×À´£¡ÃæÀ´£¡ +8 beefly 2026-08-26 8/400 2026-08-26 08:37 by xuzhipiao
[»ù½ðÉêÇë] Èç¹û´Ë¿ÌÄãÕýÔÚΪ¹ú»ù¸Ðµ½½¹ÂÇ£¬²»·ÁÀ´ÌýÌýÕâÊס¶»ù½ðÖ®Íâ¡· +8 scalable 2026-08-24 8/400 2026-08-25 12:52 by jnhyjjm
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
[»ù½ðÉêÇë] ʱ¼ä´Á½ñÌ죬20ºÅ±äÁË +5 archvillain 2026-08-20 5/250 2026-08-22 06:12 by hui_daxiao
[»ù½ðÉêÇë] ¿´À´½ñÌì²»»á·Å°ñÁË£¿ +8 chengyan1220 2026-08-21 11/550 2026-08-21 17:52 by dcqxinyang
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û