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[學科] Gaussian 算金屬團簇的能量問題

[ Chemistry ]15 留言, 推噓總分: +2

作者: allenc38 - 發表於 2018/11/11 04:46(5年前)

14^F推peter308: PW91算金叢集的構型會出錯預測的2D-3D 構形變化在N=711/12 22:33

15^F→peter308: 正確的2D-3D變化的Size在N=11~13這個區間11/12 22:33

[問題] 有人知道怎麼從發表的圖產生XYZ結構嗎??

[ Chemistry ]15 留言, 推噓總分: +4

作者: peter308 - 發表於 2017/08/20 15:15(6年前)

2^F→peter308: 有查過期刊裡面沒有SI08/20 19:32

14^F→peter308: 是石墨烯! 但是是用地腦模擬的方式產生出來的08/29 10:49

15^F→peter308: 電08/29 10:49

[資訊] Gaussian09→Gaussian16

[ Chemistry ]7 留言, 推噓總分: +3

作者: powernba - 發表於 2017/01/19 10:16(7年前)

6^F推peter308: G09碰到對手了 adf 現在很多人在用01/24 11:02

Re: [問題] 怎麼從二階鞍點到鄰近的谷底?

[ Chemistry ]2 留言, 推噓總分: +2

作者: sexyrickysky - 發表於 2016/11/14 18:36(7年前)

1^F推peter308: 感謝! 我會試看看. 祝順心11/14 22:32

[問題] 版上有人熟Quantum Espresso的嗎?

[ Chemistry ]14 留言, 推噓總分: +1

作者: peter308 - 發表於 2016/08/27 19:49(7年前)

3^F→peter308: 感謝1F, 我有考慮Multiplicity問題,但數值依舊沒改善08/28 09:18

4^F→peter308: 我後來想到應該是舊版本的psedupotential basis set問題08/28 09:18

5^F→peter308: 新的pseduopotential目前都可以從資料庫下載但paper08/28 09:19

6^F→peter308: 使用的非常可能是一個非相對論性的pseudopotential,我08/28 09:20

7^F→peter308: 目前在想辦法用舊的QE的工具庫去製造無相對論性效應的08/28 09:21

8^F→peter308: pseudopotential基組看能否去解決此問題08/28 09:22

9^F→peter308: 相對論性對於金這個材料是非常重要的,有或沒有差很多08/28 09:23

[學習] 游離能會和開殼閉殼層有關係嗎?

[ Chemistry ]3 留言, 推噓總分: 0

作者: peter308 - 發表於 2016/08/26 23:31(7年前)

3^F→peter308: 感謝1F 的回答08/27 18:26

[請益] CP2K的安裝問題

[ Chemistry ]3 留言, 推噓總分: +1

作者: sugar110203 - 發表於 2016/06/30 16:32(7年前)

2^F推peter308: 換個compiler 試試看? GNU FORTRAN 換成 Intel fortran07/06 20:15

3^F→peter308: 試看看?07/06 20:15

[討論] 電荷轉移現象和其理論模型的發展目前為何?

[ Chemistry ]2 留言, 推噓總分: +1

作者: peter308 - 發表於 2016/06/15 16:29(7年前)

2^F→peter308: 感謝1F 分享討論好冷清 QQ06/20 11:01

[請教] 有機或無機化學會教磁性嗎???

[ Chemistry ]13 留言, 推噓總分: +1

作者: peter308 - 發表於 2015/02/26 11:09(9年前)

3^F→peter308: 請問樓上有書名嗎？感謝！！02/26 15:08

8^F→peter308: 感謝樓上和你提供的書單啊~~~~ curie-weiss和van vleck02/26 22:23

9^F→peter308: 物理系會講到其實沒那麼難啦02/26 22:24

13^F→peter308: 樓上感謝喔!!!!! 受用了03/01 10:36

[學習] 無機晶體的能態密度與費米能階

[ Chemistry ]6 留言, 推噓總分: +1

作者: mystyle520 - 發表於 2015/02/05 18:53(9年前)

6^F推peter308: 想搞懂band theory 要問物理系的比較清楚02/10 15:43

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