| 查看: 931 | 回复: 3 | ||
| 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 | ||
[求助]
优化好的过渡态，再加溶剂化出错了 大虾们帮帮忙啊~
|
||
|
我优化好的过渡态结构，需要加溶剂化 --输入文件命令： -------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,gdiis,maxcyc=400) freq scrf=(cpcm,read,so lvent=water) 出错信息如下： Keep R1 and R2 integrals in memory in canonical form, NReq= 15343736. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 14 Erem= -710.914671625221 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 10 Erem= -710.901098011386 Crem= 0.000D+00 Restarting incremental Fock formation. Matrix for removal 9 Erem= -710.905531591463 Crem= 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 With in-vacuo wavefunction: Error on total polarization charges = 0.00725 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -710.914845418 A.U. after 129 cycles Convg = 0.1044D-02 -V/T = 2.0080 S**2 = 1.2442 -------------------------------------------------------------------- Variational C-PCM results ========================= Total free energy in solution: with all non electrostatic terms (a.u.) = -710.906895 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -11.67 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 25.91 Dispersion energy (kcal/mol) = -26.03 Repulsion energy (kcal/mol) = 5.11 Total non electrostatic (kcal/mol) = 4.99 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 17.59 -0.003 -0.14 2.05 -1.97 2 C2 14.69 0.021 -0.14 2.16 -1.69 3 C3 1.37 0.004 -0.02 0.43 -0.16 4 C4 17.68 -0.018 -0.43 2.19 -2.17 5 C5 2.20 -0.000 -0.00 0.59 -0.32 6 C6 2.26 -0.000 -0.00 0.59 -0.33 7 O10 21.40 0.065 -1.46 2.63 -2.47 8 O11 21.63 -0.031 -2.57 2.65 -2.62 9 C14 9.33 -0.003 -0.10 1.87 -1.12 10 C16 0.50 -0.002 -0.01 0.24 -0.07 11 O17 13.90 0.009 -0.75 2.38 -1.86 12 C19 2.35 -0.016 -0.12 0.67 -0.27 13 O20 18.97 0.089 -0.27 2.30 -2.14 14 O21 21.54 -0.079 -3.60 2.64 -2.35 15 H23 16.31 0.004 -0.02 2.50 -1.38 Added spheres: 50.02 -0.047 -2.05 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -710.914845418 a.u. -------------------------------------------------------------------- Annihilation of the first spin contaminant: S**2 before annihilation 1.2442, after 0.9570 Convergence failure -- run terminated. Error termination via Lnk1e in /export/app/g03/l502.exe at Fri Apr 13 17:02:11 2012. 我用6-31g（d）opt freq 已得到过渡态，振动方向也是对的，为什么加溶剂化后很快算不下去了？ |
回复此楼» 猜你喜欢
招调剂
已经有0人回复
-
26年电池方向博士申请
已经有5人回复
-
物理化学论文润色/翻译怎么收费?
已经有122人回复
-
运动康复求调剂
已经有0人回复
-
中原工学院现有材料科学与工程和纳米科学与工程学术型、材料工程研究生调剂名额
已经有0人回复
-
北方工业大学储能技术02电化学储能（电池）方向第二次调剂，4月12日22:00调剂系统关闭
已经有2人回复
-
北方民族大学085602化学工程有调剂名额34个，欢迎调剂！4月13日20:00开系统
已经有0人回复
-
中南林科大化工院第三批调剂
已经有1人回复
-
华南理工大学电子显微中心博士招生（仪器、电子、机械、材料、软件/AI方向）
已经有0人回复
-
重庆文理学院2026年硕士研究生招生调剂信息 化学 、材料工程
已经有0人回复
-
中南林科大化工院专硕第三批调剂
已经有2人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 140度甲醇溶剂热ClO4-还原为Cl-正常吗
已经有4人回复
- BOC保护氨基酸，甲醇做溶剂，温度要求多少
已经有23人回复
- 求助~聚偏氯乙烯丙烯酸酯共聚物涂料的溶剂！！
已经有8人回复
- 我们有些单晶需要测试，能测单晶的各位大虾们看过来..........
已经有7人回复
- 细胞培养后形态变得不太规则的因素
已经有5人回复
- 【课件】心态培训
已经有347人回复
- 气态结构的溶剂化，还是溶剂模型中优化？
已经有3人回复
- td做激发态优化出错
已经有19人回复
- 请问 能否在溶剂中只算过渡态单点能的情况下 把虚频消掉？
已经有12人回复
- 有木有大虾们知道，什么溶剂可以溶解PEPA啊！~~我快要疯了。。。
已经有5人回复
- Gaussian对分子构型优化加溶剂化与否对最后结果有影响吗？
已经有8人回复
- 溶剂中过渡态查找
已经有6人回复
- Gaussian 溶剂化效应 优化不收敛，大家常用什么办法解决？
已经有7人回复
- 【求助】Turbomole激发态优化溶剂化效应的问题
已经有8人回复
- 【求助】高斯优化过渡态出错
已经有14人回复
- 【分享】给大家推荐一本好书：《液相色谱溶剂系统的选择与优化》
已经有17人回复
3楼2012-04-14 18:45:54
冬天里的骄阳
铁杆木虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 7179.7
- 散金: 10
- 帖子: 387
- 在线: 318小时
- 虫号: 439463
- 注册: 2007-10-13
- 性别: GG
- 专业: 理论和计算化学
2楼2012-04-14 16:04:49
4楼2012-04-14 19:06:32
50