[讨论交流] 请问大家electron orbital bind energy 用Gaussian 怎么计算？ 相关搜索: electron, energy, Gaussian, bind, orbital

ouyang

那位高手请指点指点，electron orbital bind energy 用Gaussian 怎么计算？关键词OVGF怎么用？谢谢了！！

hnnew

OVGF calculations default to storage of <ia||bc> integrals, but can be run Tran=Full to save CPU time at the expense of disk usage, or with Tran=IJAB to save on disk space at the expense of CPU time. In the latter case, electron affinities are not computed.

By default, only ionization potentials which are < 20 eV are computed.

ouyang

可是我用这个命令计算H2S的electron orbital bind energy ，H2S应该有18个电子，对应9个轨道的electron orbital bind energy ，可是用这个命令只得到2，3，4轨道的electron orbital bind energy ，我想请问的就是用什么命令可以得到全部的electron orbital bind energy ，谢谢了
#T OVGF/6-311g(d,p) iop(9/11=10010) trans=ijab

GREENY has selected a window containing alpha orbitals

             2 through   5

from symmetry group number 1 of the 2 total symmetry operations

Summary of results for alpha spin-orbital   2    P3:
Koopmans theorem:            -0.59094D+00 au  -16.080 eV
Converged second order pole: -0.56635D+00 au  -15.411 eV  0.927 (PS)
Converged 3rd order P3 pole: -0.56586D+00 au  -15.398 eV  0.923 (PS)

Summary of results for alpha spin-orbital   3    P3:
Koopmans theorem:            -0.50041D+00 au  -13.617 eV
Converged second order pole: -0.47475D+00 au  -12.919 eV  0.924 (PS)
Converged 3rd order P3 pole: -0.47620D+00 au  -12.958 eV  0.923 (PS)

Summary of results for alpha spin-orbital   4    P3:
Koopmans theorem:            -0.38485D+00 au  -10.472 eV
Converged second order pole: -0.36052D+00 au   -9.810 eV  0.930 (PS)
Converged 3rd order P3 pole: -0.36237D+00 au   -9.861 eV  0.930 (PS)
Error: Cannot do virtuals without IABCs!!

qqquser

谢谢楼主！学习了!