| 查看: 385 | 回复: 1 | |||
| 当前主题已经存档。 | |||
shontao铜虫 (小有名气)
|
[交流]
【求助】Gaussian计算中的错误已有1人参与
|
||
|
本人在用Guassion对有机物分子进行结构优化时，算到下面就不能算了。 为什么总是出现这样的结果啊？ 请各位高手指点一下。 The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Matrix for removal 4 Erem= -1955.60528165877 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 EnCoef did 37 forward-backward iterations Rare condition: small coef for last iteration: 0.215D-05 EnCoef did 37 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 38 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.140D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.192D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.102D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.202D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 88 forward-backward iterations Rare condition: small coef for last iteration: -0.176D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.218D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -1964.30338951 A.U. after 70 cycles Convg = 0.5493D-08 -V/T = 2.0056 S**2 = 0.0000 |
回复此楼» 猜你喜欢
有偿调查问卷，一元一份，有意请私我（不要豆包）
已经有1人回复
-
书籍求助：汽车市场营销理论与实务（电子版）——章小平
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有210人回复
-
求助ORCA计算单点能的输入输出文件
已经有0人回复
-
中教金源的流动池
已经有0人回复
-
RSC ADV状态问题
已经有4人回复
-
湖南大学招收锂离子电池、离子液体、高分子与凝胶材料、电催化方向博士生多名
已经有7人回复
-
南京大学蔡亮课题组诚招2026年申请-考核制博士生2-3名（电解水制氢，XAFS谱学等）
已经有32人回复
-
求助各位大佬配位化学学习教材！！！
已经有0人回复
-
大连海事大学国家级人才团队2026年博士研究生招生启事
已经有10人回复
-
内蒙古大学青年长江学者王蕾教授课题组2026年博士招聘，2-3人
已经有10人回复
» 本主题相关商家推荐: (我也要在这里推广)
Roseshu
金虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 706.7
- 帖子: 555
- 在线: 203.3小时
- 虫号: 298750
- 注册: 2006-11-19
- 性别: MM
- 专业: 物理化学/理论与计算化学
2楼2010-04-12 19:47:26