 |
 |
 |
| 24小時(shí)熱門(mén)版塊排行榜 |
- >論壇更新日志 (897)
- >考研 (97)
- >蟲(chóng)友互識(shí) (51)
- >導(dǎo)師招生 (35)
- >考博 (35)
- >基金申請(qǐng) (22)
- >碩博家園 (15)
- >論文投稿 (15)
- >教師之家 (13)
- >公派出國(guó) (9)
- >無(wú)機(jī)/物化 (5)
- >文獻(xiàn)求助 (5)
- >休閑灌水 (5)
- >論文道賀祈福 (4)
- >找工作 (4)
- >博后之家 (3)
 |
 |
 |
||
 |
 |
 |
 |
 |
| 2 | 1/1 | 返回列表 |
| 查看: 612 | 回復(fù): 1 | |||
djz0924木蟲(chóng) (正式寫(xiě)手)
|
[交流]
Core treatment 已有1人參與
|
|
Core treatment The Core treatment parameter controls how electrons in the lowest lying atomic orbitals are treated. The default setting, All Electron, treats these in the same manner as valence electrons, and is appropriate for atoms up to about atomic number 36 (Kr). With heavier elements, relativistic effects become important in the core electrons. One method of incorporating these effects is to use the All Electron Relativistic option. As the name implies, the core electrons are still included in the calculation, but scalar relativistic effects are included (Koelling and Harmon, 1977; Douglas and Kroll, 1974). This yields a more accurate calculation, but increases the computational cost. An alternative to all-electron calculations is to use DFT Semi-core Pseudopots (DSPP; Delley, 2002) or Effective Core Potentials (ECP; Dolg et al., 1987; Bergner et al., 1993). These replace the effects of core electrons with a simple potential. Because the core electrons are dropped, the calculation is less computationally expensive, but because these core potentials include some degree of relativistic effects, they can be very useful approximations for heavier elements. You cannot restrict the use of ECPs or DSPPs to specific elements. Whenever you use either option, DMol3 examines a data file that contains the potentials. If DSPP or ECP data are found for an element, then the core electrons for that element are replaced; if the data are not found for an element, then all its electrons are retained. Currently, DSPPs and ECPs are provided beginning with element number 21, Sc. For example, in a system containing H, O, Al, Cu, and Au, if you opt to use ECPs or DSPPs, only the core electrons for Cu and Au will be replaced; H, O, and Al will be treated as in the all-electron case. When it is necessary to use one of these approximations, Accelrys recommends that you use DSPPs rather than ECPs. The former have been developed specifically for DMol3 calculations, whereas the latter are Hartree-Fock potentials. To set the type of core treatment, choose All Electron, Effective Core Potential, All Electron Relativistic, or DFT Semi-core Pseudopots from the Core treatment dropdown list. Real space cutoff |
回復(fù)此樓» 猜你喜歡
309求調(diào)劑
已經(jīng)有8人回復(fù)
-
一志愿南航 335分 | 0856 | GPA 4.07 | 有科研經(jīng)歷
已經(jīng)有8人回復(fù)
-
求調(diào)劑
已經(jīng)有5人回復(fù)
-
求化學(xué)調(diào)劑
已經(jīng)有5人回復(fù)
-
085600，材料與化工321分求調(diào)劑
已經(jīng)有10人回復(fù)
-
0703 化學(xué) 求調(diào)劑，一志愿山東大學(xué) 342 分
已經(jīng)有5人回復(fù)
-
一志愿南開(kāi)大學(xué)0710生物學(xué)359求調(diào)劑
已經(jīng)有3人回復(fù)
-
085600，專(zhuān)業(yè)課化工原理，320分求調(diào)劑
已經(jīng)有4人回復(fù)
-
材料與化工272求調(diào)劑
已經(jīng)有16人回復(fù)
-
290求調(diào)劑
已經(jīng)有3人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- 求摘要翻譯（中→英）
已經(jīng)有2人回復(fù)
- 關(guān)于MS軟件中DMOL中的參數(shù)設(shè)置。
已經(jīng)有3人回復(fù)
- 水處理中英對(duì)照論文急求
已經(jīng)有5人回復(fù)
- 【求助】請(qǐng)教：用MS對(duì)富勒烯進(jìn)行GGA幾何優(yōu)化時(shí)core treatment該如何設(shè)置呀? tabindex=
已經(jīng)有3人回復(fù)
- 重獎(jiǎng)?wù)骷瘒?guó)內(nèi)國(guó)外做理論計(jì)算課題組的信息
已經(jīng)有44人回復(fù)
匿名
用戶注銷(xiāo) (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 217.8
- 紅花: 1
- 帖子: 40
- 在線: 26.1小時(shí)
- 蟲(chóng)號(hào): 0
- 注冊(cè): 2012-05-04
- 專(zhuān)業(yè): 分析化學(xué)
2樓2012-12-13 13:56:47
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 djz0924 的主題更新
| 2 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 0703 化學(xué) 求調(diào)劑，一志愿山東大學(xué) 342 分 +5 | Shern—- 2026-03-28 | 5/250 |
|
|---|---|---|---|---|
|
|
[考研] 085600 286分 材料求調(diào)劑 +10 | 麻辣魷魚(yú) 2026-03-27 | 11/550 |
|
|
|
[考研] 317分 一志愿南理工材料工程 本科湖工大 求調(diào)劑 +10 | 芋泥小鈴鐺 2026-03-28 | 10/500 |
|
|
[考研] 一志愿211，335分，0856，求調(diào)劑院校和導(dǎo)師 +5 | 傾____蕭 2026-03-27 | 6/300 |
|
|
|
[考研] 334分 一志愿武理 材料求調(diào)劑 +7 | 李李不服輸 2026-03-26 | 7/350 |
|
|
|
[考研] 070305高分子化學(xué)與物理 304分求調(diào)劑 +12 | c297914 2026-03-28 | 12/600 |
|
|
|
[考研] 求調(diào)劑 +9 | 張zz111 2026-03-27 | 10/500 |
|
|
|
[考研] 329求調(diào)劑 +10 | 鈕恩雪 2026-03-25 | 10/500 |
|
|
|
[考研] 349求調(diào)劑 +6 | 李木子啊哈哈 2026-03-25 | 6/300 |
|
|
|
[考研] 2026年華南師范大學(xué)歡迎化學(xué)，化工，生物，生醫(yī)工等專(zhuān)業(yè)優(yōu)秀學(xué)子加入！ +3 | llss0711 2026-03-28 | 6/300 |
|
|
|
[考研] 321求調(diào)劑 +7 | 璞玉~~ 2026-03-25 | 8/400 |
|
|
|
[考研] 295求調(diào)劑 +4 | wei-5 2026-03-26 | 4/200 |
|
|
|
[考研] 085701求調(diào)劑初試286分 +4 | secret0328 2026-03-28 | 4/200 |
|
|
|
[考研] 085602 307分 求調(diào)劑 +7 | 不知道叫什么！ 2026-03-26 | 7/350 |
|
|
|
[考研] 340求調(diào)劑 +5 | jhx777 2026-03-27 | 5/250 |
|
|
|
[考研] 315分求調(diào)劑 +7 | 26考研上岸版26 2026-03-26 | 7/350 |
|
|
|
[考研] 求調(diào)劑 +6 | 林之夕 2026-03-24 | 6/300 |
|
|
|
[考研] 0854人工智能方向招收調(diào)劑 +4 | 章小魚(yú)567 2026-03-24 | 4/200 |
|
|
|
[考研] 一志愿南航材料專(zhuān)317分求調(diào)劑 +5 | 炸呀炸呀炸薯?xiàng)l 2026-03-23 | 5/250 |
|
|
|
[考研] 269求調(diào)劑 +4 | 我想讀研11 2026-03-23 | 4/200 |
|