Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

基准集 原子物理学 分子轨道 基础(线性代数) Atom(片上系统) 存储基集 电子相关 原子轨道 霓虹灯 基函数 相关性 化学 分子 物理 计算化学 高斯分布 密度泛函理论 原子轨道的线性组合 量子力学 数学 电子 嵌入式系统 几何学 计算机科学
作者
Thom H. Dunning
出处
期刊:Journal of Chemical Physics [American Institute of Physics]
卷期号:90 (2): 1007-1023 被引量:29542
标识
DOI:10.1063/1.456153
摘要

In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Almlöf, Taylor, and co-workers have found that basis sets of natural orbitals derived from correlated atomic calculations (ANOs) provide an excellent description of molecular correlation effects. We report here a careful study of correlation effects in the oxygen atom, establishing that compact sets of primitive Gaussian functions effectively and efficiently describe correlation effects if the exponents of the functions are optimized in atomic correlated calculations, although the primitive (sp) functions for describing correlation effects can be taken from atomic Hartree–Fock calculations if the appropriate primitive set is used. Test calculations on oxygen-containing molecules indicate that these primitive basis sets describe molecular correlation effects as well as the ANO sets of Almlöf and Taylor. Guided by the calculations on oxygen, basis sets for use in correlated atomic and molecular calculations were developed for all of the first row atoms from boron through neon and for hydrogen. As in the oxygen atom calculations, it was found that the incremental energy lowerings due to the addition of correlating functions fall into distinct groups. This leads to the concept of correlation consistent basis sets, i.e., sets which include all functions in a given group as well as all functions in any higher groups. Correlation consistent sets are given for all of the atoms considered. The most accurate sets determined in this way, [5s4p3d2f1g], consistently yield 99% of the correlation energy obtained with the corresponding ANO sets, even though the latter contains 50% more primitive functions and twice as many primitive polarization functions. It is estimated that this set yields 94%–97% of the total (HF+1+2) correlation energy for the atoms neon through boron.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
junmahmu完成签到,获得积分10
1秒前
甜桃完成签到,获得积分10
1秒前
1秒前
1秒前
awxefc完成签到,获得积分10
1秒前
冥冥之极为昭昭应助zxx采纳,获得10
2秒前
优雅盼海完成签到,获得积分10
2秒前
2秒前
3秒前
小野菌完成签到,获得积分10
3秒前
万能图书馆应助烂漫半梅采纳,获得10
3秒前
云溪完成签到,获得积分10
3秒前
秋慕蕊完成签到,获得积分10
4秒前
黄婷完成签到,获得积分10
4秒前
王先生完成签到,获得积分10
4秒前
4秒前
jiaayyin完成签到,获得积分10
4秒前
4秒前
5秒前
高贵宛海发布了新的文献求助10
5秒前
Hina发布了新的文献求助10
5秒前
研友_V8RDYn完成签到,获得积分10
5秒前
大气指甲油完成签到,获得积分10
5秒前
qq16完成签到 ,获得积分10
5秒前
感动水杯发布了新的文献求助10
5秒前
英姑应助li采纳,获得10
6秒前
个别完成签到,获得积分10
6秒前
李星完成签到,获得积分10
6秒前
凉凉应助聪慧的小伙采纳,获得10
6秒前
Ava应助TT2022采纳,获得10
6秒前
Jing完成签到,获得积分10
6秒前
Amanda完成签到,获得积分10
7秒前
彩色青亦完成签到,获得积分10
7秒前
yyf完成签到,获得积分10
8秒前
无花果应助444采纳,获得10
8秒前
酷酷妙梦发布了新的文献求助10
8秒前
LXP完成签到,获得积分10
9秒前
hwq完成签到,获得积分10
9秒前
JoySue发布了新的文献求助10
10秒前
么椰咩发布了新的文献求助10
10秒前
高分求助中
【提示信息,请勿应助】关于scihub 10000
The Mother of All Tableaux: Order, Equivalence, and Geometry in the Large-scale Structure of Optimality Theory 3000
Social Research Methods (4th Edition) by Maggie Walter (2019) 2390
A new approach to the extrapolation of accelerated life test data 1000
北师大毕业论文 基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 390
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
Robot-supported joining of reinforcement textiles with one-sided sewing heads 360
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 4009167
求助须知:如何正确求助?哪些是违规求助? 3549013
关于积分的说明 11300491
捐赠科研通 3283494
什么是DOI,文献DOI怎么找? 1810370
邀请新用户注册赠送积分活动 886146
科研通“疑难数据库(出版商)”最低求助积分说明 811259