View full-text article in PMC J Chem Phys. 2017 Jun 5;147(16):161702. doi: 10.1063/1.4984113 Search in PMC Search in PubMed View in NLM Catalog Add to search Copyright and License information Copyright © 2017 U.S. Government 0021-9606/2017/147(16)/161702/12/$30.00 PMC Copyright notice TABLE I. The spherical harmonic Thole damping factors for the energies (λ0 and λ1c/1s) and forces (λ0′ and λ1c/1s′) calculation in the QI frames. l = 0 λ0 1−(1+au+12a2u2)e−au Charge λ0′ 1−(1+au+12a2u2+14a3u3)e−au l = 1 λ0 1−(1+au+12a2u2+14a3u3)e−au Dipole λ1c/1s 1−(1+au+12a2u2)e−au λ0′ 1−(1+au+12a2u2+16a3u3+112a4u4)e−au λ1c/1s′ 1−(1+au+12a2u2+16a3u3)e−au l = 2 λ0 1−(1+au+12a2u2+16a3u3+118a4u4)e−au Quadrupole λ1c/1s 1−(1+au+12a2u2+16a3u3)e−au λ0′ 1−(1+au+12a2u2+16a3u3+124a4u4u3+172a5u5)e−au λ1c/1s′ 1−(1+au+12a2u2+16a3u3+124a4u4)e−au l = 3 λ0 1−(1+au+12a2u2+16a3u3+124a4u4u3+1120a5u5)e−au Octopole λ1c/1s 1−(1+au+12a2u2+16a3u3+130a4u4)e−au λ0′ 1−(1+au+12a2u2+16a3u3+124a4u4+1120a5u5+1600a6u6)e−au λ1c/1s′ 1−(1+au+12a2u2+16a3u3+125a4u4+1150a5u5)e−au l = 4 λ0 1−(1+au+12a2u2+16a3u3+431050a4u4+4525a5u5+11050a6u6)e−au Hexadecapole λ1c/1s 1−(1+au+12a2u2+16a3u3+4105a4u4+1210a5u5)e−au λ0′ 1−(1+au+12a2u2+16a3u3+29a4u4700+17a5u52100+2a6u61575+a7u76300)e−au λ1c/1s′ 1−(1+au+12a2u2+16a3u3+17420a4u4+1140a5u5+11260a6u6)e−au