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7	What is the correct approach to obtain PES using CASSCF?
6	Number of atomic and molecular orbitals in different Hartree-Fock references
3	What does the format nF10.8 mean?
3	Why is the excitation energy different from the energy difference between the orbitals involved in transition?
2	Distance weighted interpolation in predictor steps vs corrector steps

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0 computational-chemistry × 5	0 spectroscopy
0 theoretical-chemistry × 3	0 software

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14	Molecular orbital diagram and irreducible representations for dinitrogen
10	Educational practice problems/systems/reactions in computational chemistry
9	How to choose proper active space in method such as CASPT2 and CASSCF?
6	Number of atomic and molecular orbitals in different Hartree-Fock references
5	CASSCF basis set

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