Unpublished trial calculations for 2
p state (
2P) and 3
d state (
2D) using the fully variational molecular orbital (FVMO) method with only 1
s-type Gaussian type functions (GTFs) as the basis set are reported. All calculations in this study have been performed by the FVMO program GAMERA augmented by ROHF part and
C2v symmetry consideration. Antisymmetric pairs of 1
s-type GTFs have been optimized for the orbital exponents and the position of the orbital center simultaneously and it is found that the optimized exponents are approximately the same as but slightly larger than those in standard 2
p-type GTF expansions in all cases (Table 3). Total energies (orbital energies) with both types of GTF expansions are nearly the same but those with antisymmetric pairs of 1
s-type GTFs are slightly higher (Table 2). The trial for 3
d orbital with the expansion of quadruple 1
s-type GTFs was not successful. However, the present study implies that the FVMO method with only 1
s-type GTFs as the basis set will be promising if the possibility, the advantage, and the implementation of the program are investigated.
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