Effect of three-body transformed Hamiltonian ((H)over-tilde3) using full connected triple excitation coupled cluster operators on valence ionisation potentials of Cl2 and F2 computed via EIP-VUMRCCSDτ scheme

被引：0

作者：

Adhikari, Kalipada ^{[1
]}

机构：

[1] MBB Coll, Dept Phys, Agartala 799004, India

来源：

PRAMANA-JOURNAL OF PHYSICS | 2018年 / 90卷 / 03期

关键词：

Triple excitation; transformed Hamiltonian; ionisation potential; INDEPENDENT PARTITIONING TECHNIQUE; INCOMPLETE MODEL SPACES; GENERAL-R METHOD; PERTURBATION-THEORY; QUANTUM-CHEMISTRY; EXCITED-STATES; OUTER-VALENCE; GROUND-STATE; FOCK-SPACE; SPECTRA;

D O I：

10.1007/s12043-018-1523-3

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Valence universal multireference coupled cluster (VUMRCC) method via eigenvalue independent partitioning has been applied to estimate the effect of three-body transformed Hamiltonian (H) over tilde (3) on ionisation potentials through full connected triple excitations S-3((1,0)). (H) over tilde (3) is constructed using CCSDT1-A model of Bartlett et al for the ground-state calculation. Contribution of transformed Hamiltonian through full connected triples <(<(H)over tilde>S-3(3)(1,0))over bar>) involves huge amount of computational operations that is time-consuming. Investigation on Cl-2 and F-2 molecules using cc-pVDZ and cc-pVTZ basis sets shows that the above effect varies from 0.001 eV to around 0.5 eV, suggesting that inclusion of <(<(H)over tilde>S-3(3)(1,0))over bar> is essential for highly accurate calculations.

引用

页数：10