版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

>论坛更新日志 (4603)
>虫友互识 (709)
>文献求助 (370)
>基金申请 (265)
>导师招生 (247)
>学术会议 (181)
>论文投稿 (152)
>硕博家园 (150)
>休闲灌水 (138)
>考博 (120)
>教师之家 (109)
>博后之家 (103)
>招聘信息布告栏 (97)
>考研 (89)
>论文道贺祈福 (87)
>公派出国 (51)

返回列表

新世纪

银虫 (小有名气)

应助: 1 (幼儿园)
金币: 350.3
散金: 16
帖子: 259
在线: 94.6小时
虫号: 781416
注册: 2009-05-28
性别: MM
专业: 基础物理学

[交流] 体系的波函数如何写出来？

通过关键字output=wfn
可以得到体系的波函数
很想知道体系的波函数如何写出来
他的具体表达式是什么样子的？

以Fe原子为例
GAUSSIAN          26 MOL ORBITALS    81 PRIMITIVES       1 NUCLEI
  Fe 1 (CENTRE  1) 0.00000000  0.00000000  0.00000000  CHARGE = 26.0
CENTRE ASSIGNMENTS 1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS 1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS 1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS 1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS 1
TYPE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  2  2  2  2  2  3
TYPE ASSIGNMENTS    3  3  3  3  4  4  4  4  4  2  3  4  2  3  4  2  3  4  2  3
TYPE ASSIGNMENTS    4  5  5  5  6  6  6  7  7  7  8  8  8  9  9  9 10 10 10  5
TYPE ASSIGNMENTS    6  7  8  9 10  5  6  7  8  9 10 11 12 13 17 14 15 18 19 16
TYPE ASSIGNMENTS    20
EXPONENTS  0.2575390D+06 0.3863690D+05 0.8891440D+04 0.2544010D+04 0.8447770D+03
EXPONENTS  0.3125270D+03 0.1255930D+03 0.5349870D+02 0.1771510D+02 0.7376770D+01
EXPONENTS  0.2018470D+01 0.7799350D+00 0.1142200D+00 0.4188900D-01 0.1678400D+04
EXPONENTS  0.3963920D+03 0.1285880D+03 0.4911580D+02 0.2050350D+02 0.1678400D+04
EXPONENTS  0.3963920D+03 0.1285880D+03 0.4911580D+02 0.2050350D+02 0.1678400D+04
EXPONENTS  0.3963920D+03 0.1285880D+03 0.4911580D+02 0.2050350D+02 0.8987120D+01
EXPONENTS  0.8987120D+01 0.8987120D+01 0.3682490D+01 0.3682490D+01 0.3682490D+01
EXPONENTS  0.1521750D+01 0.1521750D+01 0.1521750D+01 0.5926840D+00 0.5926840D+00
EXPONENTS  0.5926840D+00 0.4145260D+02 0.1154030D+02 0.3885430D+01 0.4145260D+02
EXPONENTS  0.1154030D+02 0.3885430D+01 0.4145260D+02 0.1154030D+02 0.3885430D+01
EXPONENTS  0.4145260D+02 0.1154030D+02 0.3885430D+01 0.4145260D+02 0.1154030D+02
EXPONENTS  0.3885430D+01 0.4145260D+02 0.1154030D+02 0.3885430D+01 0.1323800D+01
EXPONENTS  0.1323800D+01 0.1323800D+01 0.1323800D+01 0.1323800D+01 0.1323800D+01
EXPONENTS  0.4166800D+00 0.4166800D+00 0.4166800D+00 0.4166800D+00 0.4166800D+00
EXPONENTS  0.4166800D+00 0.1050000D+01 0.1050000D+01 0.1050000D+01 0.1050000D+01
EXPONENTS  0.1050000D+01 0.1050000D+01 0.1050000D+01 0.1050000D+01 0.1050000D+01
EXPONENTS  0.1050000D+01
MO 1    MO 0.0       OCC NO = 1.0000000  ORB. ENERGY = -254.764076
  0.23647021D+01  0.44422841D+01  0.75236354D+01  0.11665979D+02  0.15686107D+02
  0.16657814D+02  0.10851669D+02  0.30453061D+01  0.94778515D-01 -0.84939015D-02
  0.87989174D-03 -0.18175004D-03  0.11255451D-04 -0.24828677D-05  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00 -0.10981656D-03 -0.63584877D-04 -0.24529094D-04 -0.10981656D-03
-0.63584877D-04 -0.24529094D-04  0.21963313D-03  0.12716975D-03  0.49058189D-04
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.29155050D-05
  0.29155050D-05 -0.58310101D-05  0.00000000D+00  0.00000000D+00  0.00000000D+00
-0.14207033D-06 -0.14207033D-06  0.28414065D-06  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00
MO 2    MO 0.0       OCC NO = 1.0000000  ORB. ENERGY =  -29.551364
-0.79638464D+00 -0.14960729D+01 -0.25338108D+01 -0.39288698D+01 -0.52827688D+01
-0.56100207D+01 -0.63628198D+01 -0.14727544D+01  0.29864832D+01  0.19942367D+01
  0.70095833D-01 -0.72709214D-02  0.36489709D-03 -0.79220332D-04  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00 -0.24007054D-01 -0.13900322D-01 -0.53623175D-02 -0.24007054D-01
-0.13900322D-01 -0.53623175D-02  0.48014107D-01  0.27800643D-01  0.10724635D-01
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.34499992D-03
  0.34499992D-03 -0.68999983D-03  0.00000000D+00  0.00000000D+00  0.00000000D+00
-0.16108196D-04 -0.16108196D-04  0.32216391D-04  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00
MO 3    MO 0.0       OCC NO = 1.0000000  ORB. ENERGY =  -25.521974
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.38043640D+02
  0.50686760D+02  0.56650605D+02  0.48063224D+02  0.26611788D+02  0.00000000D+00
  0.00000000D+00  0.71768770D+01  0.00000000D+00  0.00000000D+00  0.53050705D+00
  0.00000000D+00  0.00000000D+00 -0.16133699D-01  0.00000000D+00  0.00000000D+00
  0.15295207D-02  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.61530506D-04  0.00000000D+00
  0.00000000D+00 -0.92295759D-04  0.00000000D+00  0.00000000D+00 -0.92295759D-04
  0.00000000D+00
MO 4    MO 0.0       OCC NO = 1.0000000  ORB. ENERGY =  -25.494353
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.38064112D+02
  0.50714036D+02  0.56681090D+02  0.48089087D+02  0.26626108D+02  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.71706163D+01
  0.00000000D+00  0.00000000D+00  0.52892164D+00  0.00000000D+00  0.00000000D+00
-0.16153680D-01  0.00000000D+00  0.00000000D+00  0.15308853D-02  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00  0.00000000D+00
  0.00000000D+00 -0.43454136D-05  0.00000000D+00  0.00000000D+00 -0.16641211D-03
  0.00000000D+00  0.00000000D+00  0.17944835D-03  0.00000000D+00  0.00000000D+00
.......................................................

很想知道最后Fe原子的波函数是怎样的形式？
# 6-311g(d) output=wfn

回复此楼

» 猜你喜欢

中南大学化学化工学院招收电池储能、理论计算方向博士生已经有16人回复
请问哪里可以代烧带压力的炉子？已经有6人回复
物理化学论文润色/翻译怎么收费? 已经有291人回复
微纳hub，微纳加工的宝库已经有0人回复
关于合成MIL-125的求助已经有0人回复
双非本硕光催化方向想读博，请各位老师看看我！已经有2人回复
微纳加工里的 lift-off 工艺已经有0人回复
瑞典林雪平大学范立洲课题组现招聘博士后、岗位制博士生已经有0人回复
中国科大仿生界面材料科学全国重点实验室戴懿涛研究员/江雷院士团队招聘科研助理已经有0人回复
中国科大仿生界面材料科学全国重点实验室戴懿涛研究员/江雷院士团队招聘科研助理已经有0人回复
寻求物理化学学报最新的投稿模板！已经有4人回复

1楼 2011-05-18 22:28:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

sculhf

荣誉版主 (知名作家)

断翼天使

专家经验: +1
应助: 243 (大学生)
贵宾: 4.018
金币: 43350.9
散金: 1634
红花: 64
沙发: 16
帖子: 7687
在线: 2008.3小时
虫号: 497659
注册: 2008-02-02
性别: GG
专业: 凝聚态物性 II ：电子结构
管辖: 基金申请

http://hi.baidu.com/sobereva/blo ... c15d1a728b65c1.html

赞一下

回复此楼

谋事在人成事在天

2楼2011-05-20 21:55:26

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主新世纪的主题更新

返回列表

最具人气热帖推荐 [查看全部]		作者	回/看	最后发表

[基金申请] 是这周出结果还是下周出结果？ +3	yuleib84 2026-08-11	3/150	2026-08-11 21:53 by jnhyjjm
[教师之家] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +3	F4zcb7xRCEJA 2026-08-11	3/150	2026-08-11 21:51 by pMlf9MbdMHyc
[基金申请] 应该是93bebmhtak前后十一个字符比较关键 +17	Lanmanbaby 2026-08-09	27/1350	2026-08-11 21:12 by klxdzh
[博后之家] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +3	yPv6ndDtiRxQ 2026-08-11	4/200	2026-08-11 21:03 by thgx1vqMqrLw
[考研] 售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急 +3	yPv6ndDtiRxQ 2026-08-11	3/150	2026-08-11 20:51 by thgx1vqMqrLw
[基金申请] 小木虫上这么多卖论文的，真有人买论文么？感觉没必要啊 +8	Tide man 2026-08-10	9/450	2026-08-11 20:39 by beefly
[基金申请] 帮忙看看fileCode +7	wwncly 2026-08-10	13/650	2026-08-11 19:36 by 冰心玉壶晴
[基金申请] 为什么网上很多人说本周 12号出结果 +6	瞬息宇宙 2026-08-10	7/350	2026-08-11 19:25 by Tide man
[硕博家园] 读博的好处 +3	lnee 2026-08-11	3/150	2026-08-11 18:10 by 希望我好好的
[基金申请] 分享一下我之前已中青C的计划书的filecode +3	布布和一二 2026-08-11	4/200	2026-08-11 15:20 by aasahr
[论文投稿] 职称评审，求友友推荐见刊最快的期刊 +3	工厂打螺丝 2026-08-08	3/150	2026-08-11 13:42 by 会议编辑
[基金申请] 我的国基提前知道中了，可是同事的操作让我实在接受不了，怎么会有这样的人 +8	家与远方 2026-08-10	13/650	2026-08-11 09:49 by 家与远方
[基金申请] 基金中了 +15	laoda193707 2026-08-06	15/750	2026-08-11 00:11 by jiafei2190
[基金申请] 综述论文作为代表作会不会影响评审专家的印象分？ +10	yufeiwaner 2026-08-09	11/550	2026-08-10 18:47 by yufeiwaner
[基金申请] 关于Filecode分析方法 +3	majunge000 2026-08-10	3/150	2026-08-10 15:46 by lch2012
[基金申请] 这样的filecode谁见过 +11	布布和一二 2026-08-08	22/1100	2026-08-10 11:10 by wmfsnow
[基金申请] fileCode有新解读？ +10	Tide man 2026-08-08	18/900	2026-08-09 12:55 by 仁砚薪传
[基金申请] 关于filecode，很负责任的告诉大家 +6	爱看书的可乐 2026-08-08	7/350	2026-08-08 22:13 by a_niu
[基金申请] 固定端突然变了，今天 +6	archvillain 2026-08-06	10/500	2026-08-07 16:03 by 医学老男孩
[基金申请] filecode变化情况 +6	布布和一二 2026-08-07	22/1100	2026-08-07 14:45 by 且听虎啸