American Institute of Physics, The Journal of Chemical Physics, 6(104), p. 2312
DOI: 10.1063/1.470926
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ting factors of 1.9 and 0.75. The exponents obtained in this way were 0.0437(s), 0.0173( s), 0.0399( p), and 0.0158( p) for CP, 0.0456(s), 0.0180( s), 0.0414( p), and 0.0164( p) for pyrrole, and 0.0471( s), 0.0186( s), 0.0426( p), and 0.0168( p) for furan. We used the same Rydberg d expo- nents, 0.0285 and 0.0113, for all three molecules. The cc- pVDZ was used for hydrogen atoms ~no polarization on H!. First we carried out the state-averaged CASSCF calcu- lations in each symmetry. For CP, four p electrons were treated as active electrons and distributed among two bond- ing p ~2b1 and 1a2! and two antibonding p* ~3b1 and 2a2! orbitals. For pyrrole and furan, six p electrons were distrib-