Outer valence Green s function

Second-order and third-order results often bracket the true correction to pF - Three schemes that scale the third-order terms in various ways are known as the Outer Valence Green s Function (OVGF) [8], In OVGF calculations, one of these three recipes is chosen as the recommended one according to rules based on numerical criteria. These criteria involve quantities that are derived from ratios of various constituent terms of the self-energy matrix elements. Average absolute errors for closed-shell molecules are somewhat larger than for P3 [31]. 

FOCI - first-order configuration interaction. Outer valence Green s function. Extended two-particle-hole Tamm-Dancoff approximation. 

Vertical ionization energies. Outer valence Green s function method. Koopmans Theorem values are also... 

OFGF outer valence Green s function (method)... 

Quasi-particle P3 calculations produce better accuracy than outer valence Green s function (OVGF). An application of the photoelectron spectrum of r-tetrazine illustrates the ability of the P3 method to predict correct final-stage orderings <1997IJQ291>. 

In Table 9, the IP values of aniline are compared with orbital ena-gies obtained by quantum chemical calculations. The agreement is sufficient for the assignments even for most of the higher IPs, although the sequence of 6a" and 12a is inverted by the semi-empirical methods relative to the ab initio results. The smallest deviations—at least for the lower IPs—is found for the outer valence Green s function (OVGF) technique, coupled with semi-empirical AMl calculations. 

We have used the outer valence Green s function (OVGF) method coupled with semiempirical approximations to calculate the IPs of a variety of molecules ranging from benzene to fullerenes. We also extended the method to calculate IPs... 

Similar accuracy (0.2-0.3 eV for valence ionization energies below 20 eV) is available using propagator methods in conjunction with triple-f basis sets. These propagator methods are known in the literature as the outer valence Green s function (OVGF) and partial-third order (P3)... 

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