²é¿´: 2162  |  »Ø¸´: 17

Yan_Jordan

ľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÄãÕâÓ¦¸ÃÊÇÓÅ»¯¼ÆËã²»ÊÕÁ²£¬²»ÖªµÀÎÒϲ»ÁËÄãµÄoutÎļþ£¬±»ä¯ÀÀÆ÷½ûÁË£¬²»¹ýÎҲ²âÄãµÄÎļþÕâ¸ö´íÎóÐÅÏ¢Ç°ÃæÓ¦¸ÃÓÐÀàËÆ£º
Maximum Force            0.020301     0.000450     NO
RMS     Force            0.007068     0.000300     NO
Maximum Displacement     0.078972     0.001800     NO
RMS     Displacement     0.023716     0.001200     NO

ÕâÑùµÄÓï¾ä°É£¬
ÄãµÄÎÊÌâÓ¦¸ÃÊÇ ÓÅ»¯²»ÊÕÁ²£¬Ô­ÒòÓкü¸ÖÖ¿ÉÄÜ£º£¨¸øÄãÌùһЩ½¨Ò飩
Geometry optimizations usually fail to converge for one of a few reasons.
If your initial starting structure is not good, then you should ask if you can provide a better starting structure, for example, one optimized at a lower level of theory. However, if it looks as if the structure is converging to what you want, as seen in your visualizer of choice, then one should restart the optimization from the last step, for example by using geom=allcheck in the route line, and it generally is a good idea to also use opt=CalcFC in these situations if it is not too expensive (say HF or DFT).
If your starting force constants matrix (Hessian) is poor, use a better one. This typically manifests itself when they vary a lot between levels, or if there is a large geometry change during the optimization. One can carry out a series of linked jobs (--Link1--). If you have a previous job, then usually Opt=ReadFC works well, but occasionally Opt=CalcFC, or rarely Opt=CalcAll are needed. In these cases, the forces are often converged, but the steps are not, and the final output will look like
         Item               Value     Threshold  Converged?
Maximum Force            0.000401     0.000450     YES
RMS     Force            0.000178     0.000300     YES
Maximum Displacement     0.010503     0.001800     NO
RMS     Displacement     0.003163     0.001200     NO
Rarely, the coordinate system itself may be at fault. If z-matrix coordinates are being used, then in some cases, poor choices can be made, which result in angles, or three consecutive atoms of the four atoms used to define a torsion angle (dihedral angle) may be collinear (the angle is close to 0 or 180 degrees), which can give problems. In this case one can either formulate a better z-matrix or use the default redundant internal coordinates.
If these methods fail, another option would be to change the optimization method from the default to another type, such as opt=ef (if the number of variables is less than 50) or opt=gdiis (for floppy molecules).

ÎҵĽ¨ÒéÊÇ£¬ÄãÏȲ»×öÓÅ»¯£¬Ö±½Ó×øenergy¼ÆË㣬Èç¹û²»ÄÜÊÕÁ²£¬ÄÇ˵Ã÷ÄãµÄ³õʼ½á¹¹ÊÇÓÐÎÊÌâµÄ¡£ÆäËûÔò¿ÉÒԲο¼ÉÏÃæÌù³öÀ´µÄÐÅÏ¢

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

11Â¥2017-04-04 15:51:52
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wuy069

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

»¹ÓÐÒ»¸öl9999´íÎó°É
Optimization stopped.   -- Number of steps exceeded, NStep= N [..] Error termination request processed by link 9999. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l9999.exe

Solution: Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.
12Â¥2017-04-04 16:18:34
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wuy069

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
¸ù¾ÝÄãµÄÊäÈëÎļþ£¬ÒѾ­¸øÄã¼ÆËãÍêÁË£¬´«µ½°Ù¶ÈÍøÅÌÁË
http://pan.baidu.com/s/1migCtx2

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

13Â¥2017-04-04 16:51:22
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wittymadder

гæ (ÕýʽдÊÖ)

14Â¥2017-04-05 19:42:51
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wittymadder

гæ (ÕýʽдÊÖ)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
13Â¥: Originally posted by wuy069 at 2017-04-04 16:51:22
¸ù¾ÝÄãµÄÊäÈëÎļþ£¬ÒѾ­¸øÄã¼ÆËãÍêÁË£¬´«µ½°Ù¶ÈÍøÅÌÁË
http://pan.baidu.com/s/1migCtx2

¸ÐлÌìʹ¡«ÇëÎÊÊäÈëÎļþÊǸijÉÕâÑùÂð£¿ÔËÐÐÁËÒ»ÏÂÈçͼ¶þ²»ÖªµÀÓÐûÓпªÊ¼
£¨ÁíÍ⻹ºÃÏëÖªµÀÄãÔõôËã¿ÉÒÔÔÚ5·ÖÖÓËãÍ꣩
¹ØÓÚ¸ß˹²»ÄÜÕý³£ÖÕÖ¹ÇóÖú


¹ØÓÚ¸ß˹²»ÄÜÕý³£ÖÕÖ¹ÇóÖú-1



·¢×ÔСľ³æAndroid¿Í»§¶Ë
15Â¥2017-04-05 20:23:31
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wittymadder

гæ (ÕýʽдÊÖ)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
11Â¥: Originally posted by Yan_Jordan at 2017-04-04 15:51:52
ÄãÕâÓ¦¸ÃÊÇÓÅ»¯¼ÆËã²»ÊÕÁ²£¬²»ÖªµÀÎÒϲ»ÁËÄãµÄoutÎļþ£¬±»ä¯ÀÀÆ÷½ûÁË£¬²»¹ýÎҲ²âÄãµÄÎļþÕâ¸ö´íÎóÐÅÏ¢Ç°ÃæÓ¦¸ÃÓÐÀàËÆ£º
Maximum Force            0.020301     0.000450     NO
RMS     Force            0. ...

¸Ðл¡«ÎÒÏÈËãÄÜÁ¿¿´¿´£¨Ô­ÁÂÓ¢ÓïÔü¿´²»¶®Ó¢ÎÄ£©

·¢×ÔСľ³æAndroid¿Í»§¶Ë
16Â¥2017-04-05 20:28:41
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

paramecium86

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¿´ÁËÊä³öÎļþ Ìáʾlink9999£¬ËµÃ÷ÊÇoptûÓÐconverge¡£¾ßÌå¿ÉÒԲ鿴36800ÐÐ×óÓÒ×îºóÒ»¸öopt cycleµÄ½á¹ûÊÇ
  Item                                   Value     Threshold  Converged?
Maximum Force                  0.006337     0.000450     NO
RMS     Force                       0.001761     0.000300     NO
Maximum Displacement     0.036834     0.001800     NO
RMS     Displacement         0.006511     0.001200      NO

Predicted change in Energy=-1.049415D-03
Optimization stopped.
    -- Number of steps exceeded,  NStep= 100
    -- Flag reset to prevent archiving

¿ÉÄÜÊDzµÄts½á¹¹²»¹»×¼È·µ¼Öµġ£

¼ì²éÿһ¸öcycleµÄÄÜÁ¿Ò»Ö±ÊǽµµÍµÄ£¬Ã»ÓÐÕñµ´ ËùÒÔ¿ÉÒÔ³¢ÊÔoptÀïÃæÉèÖÃmaxcyc=250 ÔÙÊÔÊÔ

Èç¹û¼Ó¶à²½Êý²»ÐоͿÉÒÔÊÔÊÔ optÀïÃæ²»ÓÃmodredandunt ¶øÊ¹ÓÃcalcall Õâ¸ö»áºÜÂýµ«ÊÇÓÐʱºòÄܰïÖúÕÒµ½ºÜÄÑÕÒµÄTS̬
17Â¥2017-04-05 22:56:13
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wuy069

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
15Â¥: Originally posted by wittymadder at 2017-04-05 20:23:31
¸ÐлÌìʹ¡«ÇëÎÊÊäÈëÎļþÊǸijÉÕâÑùÂð£¿ÔËÐÐÁËÒ»ÏÂÈçͼ¶þ²»ÖªµÀÓÐûÓпªÊ¼
£¨ÁíÍ⻹ºÃÏëÖªµÀÄãÔõôËã¿ÉÒÔÔÚ5·ÖÖÓËãÍ꣩


...

µÚÒ»²½l9999ºó£¬µÚ¶þ²¿ÊÇÖ±½Ó¶ÁµÄchkÎļþ£¬
ÃüÁîÐÐ# opt(ts,modredun,maxstep=50,maxcycle=200,noeigen) freq b3lyp/6-31g(d) geom=check guess=read

ÕâÑù¶ÁchkÎļþ£¬Äã¾Í²»ÓÃд¼¸ºÎÁË£¬µçºÉºÍ¶àÖØ¶ÈдÉϾÍÐС£µ±È»ÄãÒ²¿ÉÒÔ°ÑÎÒ¸øÄãÓÅ»¯ºÃµÄ¼¸ºÎÖ±½ÓÈ¡³öÀ´£¬Äã×Ô¼ºÔÙÓÅ»¯Ï£¬Ó¦¸ÃºÜ¿ì¾ÍÊÕÁ²ÁË
18Â¥2017-04-06 16:16:59
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ wittymadder µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 266Çóµ÷¼Á +5 ÑôÑôÍÛÈû 2026-03-14 9/450 2026-03-18 15:05 by stone_128
[¿¼ÑÐ] 311Çóµ÷¼Á +11 ¶¬Ê®Èý 2026-03-15 12/600 2026-03-18 14:36 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 299Çóµ÷¼Á +5 ¡÷С͸Ã÷* 2026-03-17 5/250 2026-03-18 11:49 by ¾¡Ë´Ò¢1
[¿¼²©] »·¾³ÁìÓòÈ«¹úÖØµãʵÑéÊÒÕÐÊÕ²©Ê¿1-2Ãû +3 QGZDSYS 2026-03-13 5/250 2026-03-18 11:13 by QGZDSYS
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +3 ÄÝÄÝninicgb 2026-03-17 3/150 2026-03-18 10:29 by macy2011
[¿¼ÑÐ] 0703»¯Ñ§336·ÖÇóµ÷¼Á +6 zbzihdhd 2026-03-15 7/350 2026-03-18 09:53 by zhukairuo
[¿¼ÑÐ] 267Ò»Ö¾Ô¸ÄϾ©¹¤Òµ´óѧ0817»¯¹¤Çóµ÷¼Á +6 SUICHILD 2026-03-12 6/300 2026-03-17 09:24 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 0703Ò»Ö¾Ô¸211 285·ÖÇóµ÷¼Á +5 ly3471z 2026-03-13 5/250 2026-03-16 16:16 by ŶŶ123
[¿¼ÑÐ] 283Çóµ÷¼Á +10 С¥¡£ 2026-03-12 14/700 2026-03-16 16:08 by 13811244083
[¿¼ÑÐ] 085600µ÷¼Á +5 ÑúÑú123sun 2026-03-12 6/300 2026-03-16 15:58 by ÑúÑú123sun
[¿¼ÑÐ] 326Çóµ÷¼Á +3 mlpqaz03 2026-03-15 3/150 2026-03-16 07:33 by Iveryant
[¿¼ÑÐ] 294Çóµ÷¼Á +3 Zys010410@ 2026-03-13 4/200 2026-03-15 10:59 by zhq0425
[¿¼ÑÐ] 080500£¬²ÄÁÏѧ˶302·ÖÇóµ÷¼ÁѧУ +4 ³õʶ¿ÉÀÖ 2026-03-14 5/250 2026-03-14 21:08 by peike
[»ù½ðÉêÇë] ÏÖÔÚÈçºÎ»Ø±ÜÈ¥ÄêµÄijһ¸öר¼Ò£¬²»ÖªµÀÃû×Ö +3 zk200107 2026-03-12 6/300 2026-03-14 17:13 by zk200107
[¿¼ÑÐ] 304Çóµ÷¼Á +6 Mochaaaa 2026-03-12 7/350 2026-03-13 22:18 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 311Çóµ÷¼Á +3 ¶¬Ê®Èý 2026-03-13 3/150 2026-03-13 20:41 by JourneyLucky
[˶²©¼ÒÔ°] 085600 260·ÖÇóµ÷¼Á +3 Ìì¿Õ»¹ÏÂÓêô 2026-03-13 5/250 2026-03-13 18:46 by Ìì¿Õ»¹ÏÂÓêô
[¿¼ÑÐ] 274Çóµ÷¼Á +3 S.H1 2026-03-12 3/150 2026-03-13 15:15 by JourneyLucky
[¿¼ÑÐ] 289Çóµ÷¼Á +3 ÀîÕþÓ¨ 2026-03-12 3/150 2026-03-13 11:02 by Çóµ÷¼Ázz
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û