Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

Theoretical Chemistry Accounts - Tập 77 Số 5 - Trang 291-306 - 1990
Per‐Olof Widmark, Per‐Åke Malmqvist1, Bj�rn O. Roos1
1Department of Theoretical Chemistry, Chemical Centre, Lund, Sweden

Tóm tắt

Từ khóa


Tài liệu tham khảo

Pettersson LGM, Siegbahn PEM (1985) J Chem Phys 83:3538

Feller D, Davidson ER (1989) J Chem Phys 90:1024

Almlöf J, Taylor PR (1987) J Chem Phys 86:4070

Almlöf J: MOLECULE, a vectorized Gaussian integral program

Raffenetti RC (1973) J Chem Phys 58:4452

Almlöf J, Helgaker T, Taylor PR (1988) J Phys Chem 92:3029

Langhoff SR, Bauschlicher Jr CW, Taylor PR (1988) J Chem Phys 88:5715

Silver BL (1976) Irreducible tensor methods. New York, Academic Press, pp 16?29

Dunning Jr TH (1989) J Chem Phys 90:1007

van Duijneveldt FB (1970) IBM technical research report RJ945

Schmidt MW, Ruedenberg K (1979) J Chem Phys 71:3951

Voegel T, Hinze J, Tobin F (1979) J Chem Phys 70:1107

Ahlrichs R, Scharf P, Ehrardt C (1985) J Chem Phys 82:890

Hotop H, Lineberger WC (1985) J Phys Chem Ref Data, vol 14, no 3

Moore CE (1949) Circ Nat Bureau Stand 467

Miller TM, Bederson B (1977) Adv At Mol Phys 13:1

Huber KP, Herzberg G (1979) Constants of diatomic molecules. New York, Van Nostrand Reinhold

Muenter JS, Klemperer W (1970) J Chem Phys 52:6033