Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic Spinors
Abstract
:1 Introduction
2 Coupled Cluster Based Linear Response Theory
3 Results
System | Basis set | Ref. |
Be | 16s9p5d1f | [15] |
B | 16s10p5d1f | [15] |
C | 14s10p4d1f | [15] |
Ne | 13s9p5d2f | [16] |
Ar | 20s13p4d2f | [17] |
Rb | 15s12p8d2f | [18] |
Cs | 15s12p8d2f | [18] |
System | CCLRT | Experiment [12] | ||
HF | RESC | DF | ||
Be | 9.315 | 9.316 | 9.322 | 9.322 |
B | 8.222 | 8.220 | 8.223 | 8.298 |
B+ | 25.134 | 25.140 | 25.146 | 25.155 |
C+ | 24.292 | 24.289 | 24.289 | 24.383 |
Ne | 21.240 | 21.262 | 21.633 | 21.564 |
Ar | 15.656 | 15.638 | 15.898 | 15.759 |
Rb | 4.074 | 4.141 | 4.185 | 4.177 |
Cs | 3.735 | 3.889 | 3.960 | 3.894 |
Average Error | 1.269% | 0.576% | 0.552% |
System | Dominant | CCLRT | Experiment [12] | ||
Configuration | HF | RESC | DF | ||
B | [Be]2p(2P3/2) | 66322 | 66946 | ||
[Be]3s(2S1/2) | 26787 | 26790 | 26723 | 26890 | |
[Be]4s(2S1/2) | 11829 | 11830 | 11789 | 11921 | |
C+ | [Be]2p(2P3/2) | 195903 | 196723 | ||
[Be]3p(2P1/2) | 64551 | 64934 | |||
[Be]3p(2P3/2) | 64786 | 64783 | 64780 | 64923 | |
Rb | [Kr]6s(2S1/2) | 10963 | 11242 | 11260 | 13557 |
[Kr]5p(2P1/2) | 20804 | 21112 | |||
[Kr]5p(2P3/2) | 20481 | 20500 | 20577 | 20874 | |
Cs | [Xe]7s(2S1/2) | 9067 | 9854 | 9960 | 12872 |
[Xe]6p(2P1/2) | 19741 | 20229 | |||
[Xe]6p(2P3/2) | 19215 | 19265 | 19309 | 19674 | |
Average Error | 7.754% | 6.534% | 6.397% |
4 Discussion
System | Dominant | CCLRT | Experiment [12] | |
Configuration | HF | RESC | ||
Be | [He]2s3s(1S) | 54657 | 54665 | 54662 |
[He]2s2p(1P ) | 42806 | 42819 | 42565 | |
[He]2s3p(1P ) | 60418 | 60429 | 60187 | |
[He]2s4s(1S) | 65222 | 65230 | 65245 | |
[He]2s5s(1S) | 70107 | 70115 | 69332 | |
B+ | [He] 2s2p(1P ) | 73993 | 74052 | 73397 |
[He] 2p2(1D) | 104338 | 104449 | 102362 | |
[He] 2p2(1S) | 129283 | 129368 | 127622 | |
[He] 2s3s(1S) | 138333 | 138396 | 137622 | |
[He] 2s3p(1P ) | 144079 | 144131 | 144103 | |
[He] 2p2(1D) | 156856 | 156907 | 154687 | |
[He] 2s4s(1S) | 167801 | 167845 | 167936 | |
[He] 2s4p(1P ) | 171322 | 171374 | 170591 | |
C++ | [He] 2s2p(1P ) | 103254 | 103411 | 102351 |
[He] 2p2(1D) | 148668 | 148966 | 145875 | |
[He] 2s3s(1S) | 185593 | 185883 | 182520 | |
Average Error | 0.82% | 0.87% |
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Chaudhuri, R.K. Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic Spinors. Int. J. Mol. Sci. 2003, 4, 586-594. https://doi.org/10.3390/i4120586
Chaudhuri RK. Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic Spinors. International Journal of Molecular Sciences. 2003; 4(12):586-594. https://doi.org/10.3390/i4120586
Chicago/Turabian StyleChaudhuri, Rajat K. 2003. "Coupled Cluster Calculations of the Ground and Excited Electronic States Using Two- and Four-Component Relativistic Spinors" International Journal of Molecular Sciences 4, no. 12: 586-594. https://doi.org/10.3390/i4120586