Case studies of some atoms-in-molecules formulations
1983 ◽
Vol 48
(7)
◽
pp. 1799-1809
◽
Keyword(s):
Four versions (Hermitian, non-Hermitian, Schmidt- and symmetrically orthogonalized) of the atoms-in-molecules method are applied to calculate potential energy curves of the H2, HeH and HF species. By comparing the results of various approaches among themselves and to external accurate data, conclusions are drawn concerning the reliability of the individual solutions.
1968 ◽
Vol 48
(3)
◽
pp. 1103-1109
◽
1969 ◽
Vol 50
(9)
◽
pp. 3942-3946
◽
Keyword(s):
2001 ◽
Vol 105
(41)
◽
pp. 9467-9477
◽
Keyword(s):
1965 ◽
Vol 43
(10)
◽
pp. 3654-3665
◽
Keyword(s):
1999 ◽
Vol 103
(46)
◽
pp. 9313-9322
◽
Keyword(s):
1967 ◽
Vol 47
(11)
◽
pp. 4408-4417
◽
Keyword(s):
1979 ◽
Vol 66
(3)
◽
pp. 523-526
◽