²é¿´: 1924  |  »Ø¸´: 3
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

À§Áú

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] DFT-D2ÐÞÕýÊÇʲôÒâ˼

ÔÚÓÐvasp¼ÆËãʱ£¬INCARÖÐÓÐÕâôһÏîLVDW = .TRUE.£¬¾Ý˵ÊǼÓDÐÞÕý£¬¾ßÌåÊÇʲôÒâ˼°¡£¿Çó¸ßÈËÖ¸µã¡£
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

À§Áú

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by liushaking at 2012-06-12 10:51:39
"INCARÖÐÓÐÕâôһÏîLVDW = .TRUE.£¬¾Ý˵ÊǼÓDÐÞÕý£¬"Õâ¾ä»°ÊǶԵ쬵«ÊÇÕâôÉèÖýö½öÊÇDFT-DÐÞÕý£¬²¢²»ÊÇDFT-D2ÐÞÕý£¬dft-d2ÐÞÕýµÄ»°³ýÁ˼ÓÉÏÕâ¸ö²ÎÊý£¬»¹ÓÐÆäËûһЩ²ÎÊýÉèÖá£Â¥Ö÷¿ÉÒÔµ½vaspÍøÕ¾£¬ÉÏÃæÐ´ ...

¶àл
4Â¥2012-06-14 11:01:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 4 ¸ö»Ø´ð

À§Áú

½ð³æ (СÓÐÃûÆø)

Ŷ£¬ÖªµÀÁË£¬¾ÍÊǼÓÉ϶ÔÈõ×÷ÓõÄÐÞÕý
2Â¥2012-06-12 09:24:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liushaking

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

"INCARÖÐÓÐÕâôһÏîLVDW = .TRUE.£¬¾Ý˵ÊǼÓDÐÞÕý£¬"Õâ¾ä»°ÊǶԵ쬵«ÊÇÕâôÉèÖýö½öÊÇDFT-DÐÞÕý£¬²¢²»ÊÇDFT-D2ÐÞÕý£¬dft-d2ÐÞÕýµÄ»°³ýÁ˼ÓÉÏÕâ¸ö²ÎÊý£¬»¹ÓÐÆäËûһЩ²ÎÊýÉèÖá£Â¥Ö÷¿ÉÒÔµ½vaspÍøÕ¾£¬ÉÏÃæÐ´µÃºÜÇå³þ£¬Ã¿¸öÔ­×ÓÉèÖõÄÖµ²¢²»Ò»Ñù£¬ÉÏÃæÓÐÁбí
ÇÚ¿ìµã¾ÍºÃÁË
3Â¥2012-06-12 10:51:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 321Çóµ÷¼Á +6 ºÎÈó²É123 2026-03-18 6/300 2026-03-19 10:55 by daliangogo
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çó¸÷λÀÏʦÊÕÁô +10 ÇïÓÐľ±± 2026-03-14 10/500 2026-03-19 05:52 by anny19840123
[¿¼ÑÐ] Ò»Ö¾Ô¸Ìì½ò´óѧ»¯Ñ§¹¤ÒÕרҵ£¨081702£©315·ÖÇóµ÷¼Á +10 yangfz 2026-03-17 10/500 2026-03-18 20:14 by walc
[¿¼ÑÐ] 344Çóµ÷¼Á +6 knight344 2026-03-16 7/350 2026-03-18 20:13 by walc
[¿¼ÑÐ] 299Çóµ÷¼Á +5 ¡÷С͸Ã÷* 2026-03-17 5/250 2026-03-18 11:49 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] 293Çóµ÷¼Á +11 zjlµÄºÅ 2026-03-16 16/800 2026-03-18 08:10 by zhukairuo
[¿¼ÑÐ] 277µ÷¼Á +5 ×ÔÓɼå±ý¹û×Ó 2026-03-16 6/300 2026-03-17 19:26 by Àîleezz
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +6 ´ó»ðɽС»ðɽ 2026-03-16 8/400 2026-03-17 15:05 by ÎÞи¿É»÷111
[¿¼ÑÐ] 302Çóµ÷¼Á +4 С¼Öͬѧ123 2026-03-15 8/400 2026-03-17 10:33 by С¼Öͬѧ123
[¿¼ÑÐ] Ò»Ö¾Ô¸£¬¸£ÖÝ´óѧ²ÄÁÏר˶339·ÖÇóµ÷¼Á +3 ľ×ÓmomoÇàÕù 2026-03-15 3/150 2026-03-17 07:52 by laoshidan
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +3 zhouzhen654 2026-03-16 3/150 2026-03-17 07:03 by laoshidan
[¿¼ÑÐ] 318Çóµ÷¼Á +3 Yanyali 2026-03-15 3/150 2026-03-16 16:41 by houyaoxu
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 290·ÖÓпÆÑо­Àú£¬ÂÛÎÄÔÚͶ +7 ÄåÄågk 2026-03-14 7/350 2026-03-16 10:12 by houyaoxu
[¿¼ÑÐ] 327Çóµ÷¼Á +6 ʰ¹âÈÎȾ 2026-03-15 11/550 2026-03-15 22:47 by ʰ¹âÈÎȾ
[¿¼ÑÐ] 0856ר˶279Çóµ÷¼Á +5 ¼ÓÓͼÓÓÍ£¡? 2026-03-15 5/250 2026-03-15 11:58 by 2020015
[¿¼ÑÐ] Öпƴó²ÄÁÏר˶319Çóµ÷¼Á +3 ÃÏöβÄÁÏ 2026-03-13 3/150 2026-03-14 18:10 by houyaoxu
[¿¼ÑÐ] 266Çóµ÷¼Á +4 ѧԱ97LZgn 2026-03-13 4/200 2026-03-14 08:37 by zhukairuo
[¿¼ÑÐ] 321Çóµ÷¼Á£¨Ê³Æ·/ר˶£© +3 xc321 2026-03-12 6/300 2026-03-13 08:45 by xc321
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-12 4/200 2026-03-12 19:33 by Çóµ÷¼Ázz
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û