| 查看: 3381 | 回复: 3 | ||
风雨双龙山新虫 (正式写手)
|
[求助]
gauss计算单点能L508出错
|
|
SCF在小基组优化结构后用大基组求单点能出现L508错误，如何解决 输入文件如下： %chk=Co-ON-sp-b.chk %mem=6GB %NProcShared=8 %rwf=1,19900000mb,2,19900000mb,3,19900000mb,4,19900000mb #p b3lyp gen geom=connectivity pseudo=read scf=xqc test Title Card Required -5 3 O 0.87774000 1.27069700 0.18546400 O -0.79101400 -0.00064000 -1.25088300 O -1.03098500 -0.00438500 1.27757800 O -1.90800600 -1.40633700 3.38733400 W -2.70878500 -1.73899100 1.78608200 O -1.26938400 -2.95344000 1.25807100 W 0.11007900 -3.58714100 0.09027900 O -1.01167200 -2.95182900 -1.34545300 W -2.37196300 -1.73642900 -1.98509400 O -2.96541000 -1.64310600 -0.21275700 O 0.88515100 -1.26615300 0.18359500 O -3.17559000 -0.00940400 -2.35749400 W -2.38461400 1.72362100 -1.98125300 O -1.18409200 1.32311200 -3.47154200 W 0.23153600 0.00434600 -3.48519000 O -1.17434600 -1.32469600 -3.47427600 O -2.97830200 1.62063900 -0.21000300 W -2.72357600 1.71248600 1.79023400 O -1.91960500 1.38340500 3.39002300 O -4.01658400 2.78480600 2.22154900 O -1.29298900 2.94117700 1.26528900 W 0.08137200 3.58785600 0.09976500 O 1.37394900 3.45913400 1.51696400 W 2.32758300 1.84982500 2.11981400 O 2.88766100 0.00893000 1.96056100 W 2.34144300 -1.83731500 2.11600500 O 1.40034700 -3.45257200 1.50975300 O -3.60570000 -0.01671800 1.83072300 O -3.52525100 2.78389100 -2.74154500 O -1.03421100 2.94767200 -1.33882300 O -0.21481000 5.29352100 0.07384500 O 1.58471700 3.45230000 -1.12005700 W 2.70211600 1.88921300 -1.37705000 O 3.34329000 2.12596600 0.36443000 O 3.97740600 2.54693900 -2.34813000 O 1.39604700 1.31146600 -2.71364700 O 3.15774700 0.01395500 -1.31373700 W 2.71747800 -1.86366900 -1.38080900 O 3.35929400 -2.10071700 0.36052200 O 3.49080600 2.53134300 3.21519100 O 0.95472300 1.36339100 3.18231900 O 0.68640000 0.00775000 -5.15756600 O 1.40558800 -1.29596500 -2.71652300 O -3.50544200 -2.80329200 -2.74675800 O -3.99329300 -2.82230700 2.21554400 O 0.96530000 -1.36227800 3.17956500 O 3.99790400 -2.50967500 -2.35287600 O 1.61226000 -3.43698500 -1.12794100 O -0.17303900 -5.29498800 0.06065900 O 3.50972100 -2.51157600 3.21036200 P -0.01611600 -0.00008200 0.09883600 O -0.32837800 -0.00738700 5.43744000 N -1.21413700 -0.01268300 6.24219200 Co -0.49186600 -0.00579400 3.40229900 1 51 1.5 2 51 1.5 3 51 1.5 4 5 1.0 5 6 1.0 10 1.0 28 1.0 45 1.0 6 7 1.0 7 8 1.0 27 1.0 48 1.0 49 1.0 8 9 1.0 9 10 1.0 12 1.0 16 1.0 44 1.0 10 11 51 1.5 12 13 1.0 13 14 1.0 17 1.0 29 1.0 30 1.0 14 15 1.0 15 16 1.0 36 1.0 42 1.0 43 1.0 16 17 18 1.0 18 19 1.0 20 1.0 21 1.0 28 1.0 19 20 21 22 1.0 22 23 1.0 30 1.0 31 1.0 32 1.0 23 24 1.0 24 25 1.0 34 1.0 40 1.0 41 1.0 25 26 1.0 26 27 1.0 39 1.0 46 1.0 50 1.0 27 28 29 30 31 32 33 1.0 33 34 1.0 35 1.0 36 1.0 37 1.0 34 35 36 37 38 1.0 38 39 1.0 43 1.0 47 1.0 48 1.0 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 2.0 53 54 N O P 0 6-31+g* **** W Co 0 sdd **** W Co 0 sdd 结果显示 FoF2E skips out because all densities are zero. ILin=16 X=6.104D-05 Y=-4.291579100166D+03 DE= 6.93D-08 F= -7.85D-10 The polynomial fit failed. Using point 1. A contracting polynomial of degree 16 produced 0.0000 Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in /share/apps/g09.D01/g09/l508.exe at Fri Nov 25 02:09:58 2016. Job cpu time: 48 days 19 hours 9 minutes 28.0 seconds. File lengths (MBytes): RWF= 3385 Int= 0 D2E= 0 Chk= 35 Scr= 1 跪求指点  |
回复此楼» 猜你喜欢
中科院西安光机所——促进学术交流，推动产学研融合，分享领域成果，加强校企合作。
已经有0人回复
-
分子动力学 Plumed教程求助
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有168人回复
-
研究生学术新锐奖｜宁波微纳材料研讨会参会通知
已经有2人回复
-
申请2027年材料/化学类博士
已经有6人回复
-
求相关合成条件
已经有12人回复
-
2027春季申博自荐
已经有6人回复
-
青基的材料青椒们，可以把硕士联培生送我这里，要研二男生
已经有11人回复
paramecium86
版主 (著名写手)
- QC强帖: 5
- 应助: 588 (博士)
- 贵宾: 0.01
- 金币: 26698.4
- 红花: 349
- 帖子: 2029
- 在线: 1461.6小时
- 虫号: 2466443
- 注册: 2013-05-16
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 量子化学
2楼2016-12-14 20:36:46
风雨双龙山
新虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 1072.3
- 散金: 3
- 帖子: 364
- 在线: 71.9小时
- 虫号: 4195369
- 注册: 2015-11-04
- 性别: GG
- 专业: 理论和计算化学
3楼2016-12-15 22:04:16
4楼2017-09-03 10:36:05
20