A Comparison of Mesquac- and “Full” AB Initio MO-Wavefunctions
1981 ◽
Vol 36
(4)
◽
pp. 403-405
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Keyword(s):
The quality of wavefunctions for complex systems derived by either “full” ab initio MO-SCF calculations or within the MESQUAC-MO framework [1] is investigated comparing chemically interesting quantities as atomic and overlap populations and the character of the chemical bond. A direct relation between the results of both methods is shown to exist, allowing an extrapolation of the much less time consuming MESQUAC computations to the “full” MO SCF level. Hydrate complexes of main group and transition metal ions have been chosen for some practical applications
1987 ◽
Vol 26
(Part 2, No. 8)
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pp. L1362-L1364
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Keyword(s):
1999 ◽
Vol 42
(3)
◽
pp. 283-289
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2004 ◽
Vol 98
(4)
◽
pp. 561-568
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Keyword(s):
2006 ◽
Vol 326
(2-3)
◽
pp. 297-307
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Keyword(s):
1988 ◽
Vol 143
(4)
◽
pp. 371-376
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2012 ◽
Vol 61
◽
pp. 38-42
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Keyword(s):
1987 ◽
Vol 86
(4)
◽
pp. 2319-2327
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Keyword(s):
1991 ◽
Vol 49
◽
pp. 636-637
1990 ◽
Vol 166
(Part_2)
◽
pp. 233-248
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