Description
The MNDO keyword requests a semi-empirical calculation using the MNDO Hamiltonian [ Dewar77 M. J. S. Dewar and W. Thiel, “Ground-States of Molecules. 38. The MNDO Method: Approximations and Parameters,” J. Am. Chem. Soc., 99 (1977) 4899-907. DOI: , Dewar78 M. J. S. Dewar and H. S. Rzepa, “Ground-states of molecules. 45. MNDO results for molecules containing beryllium,” J. Am. Chem. Soc., 100 (1978) 777-84. DOI: , Dewar78a M. J. S. Dewar, M. L. McKee, and H. S. Rzepa, “MNDO parameters for 3rd period elements,” J. Am. Chem. Soc., 100 (1978) 3607-07. DOI: , Davis81 L. P. Davis, et. al., “MNDO calculations for compounds containing aluminum and boron,” J. Comp. Chem., 2 (1981) 433-45. DOI: , Dewar83 M. J. S. Dewar and M. L. McKee, “Ground-states of molecules. 56. MNDO calculations for molecules containing sulfur,” J. Comp. Chem., 4 (1983) 84-103. DOI: , Dewar83a M. J. S. Dewar and E. F. Healy, “Ground-states of molecules. 64. MNDO calculations for compounds containing bromine,” J. Comp. Chem., 4 (1983) 542-51. DOI: , Dewar84 M. J. S. Dewar, G. L. Grady, and J. J. P. Stewart, “Ground-states of molecules. 68. MNDO calculations for compounds containing tin,” J. Am. Chem. Soc., 106 (1984) 6771-73. DOI: , Dewar85a M. J. S. Dewar, et. al., “Ground-states of molecules. 74. MNDO calculations for compounds containing mercury,” Organometallics, 4 (1985) 1964-66. DOI: , Dewar86 M. J. S. Dewar and C. H. Reynolds, “An improved set of MNDO parameters for sulfur,” J. Comp. Chem., 7 (1986) 140-43. DOI: ] method. No basis set keyword should be specified.
適用範囲
Availability
Energies, “analytic” gradients, and numerical frequencies. Restricted open shell (RO) wavefunctions are limited to optimizations using the Fletcher-Powell and pseudo-Newton-Raphson methods (FP and EnOnly, respectively).
実例
Examples
The MNDO energy appears in the output file as follows:
SCF Done: E(UMNDO) = -8.08016620373 A.U. after 11 cycles
The energy is as defined by the MNDO model.