Skip to main content
. 2023 Jan 25;8(5):5033–5041. doi: 10.1021/acsomega.2c07782

Table 7. Number of Electronic Basis Functions for Three Different Systems with Different Electronic Basis Setsa.

  H
 HCN
 HCOOH
cc-pVnZ cc-pVnZ-mc cc-pVnZ cc-pVnZ-mc cc-pVnZ cc-pVnZ-mc
DZ 5 10 33 38 52 62
TZ 14 28 74 88 118 146
QZ 30 59 140 169 225 283
5Z 55   237   383  
6Z 91   371   602  
a

For HCOOH, both hydrogen atoms use an identical electronic basis set. For the 6z basis set, i functions are included for nonhydrogen atoms, which differs with the fitting procedure for the exponents in Section 2.