DOI: 10.1007/bf00532127. An efficient first-order CASSCF method based on the renormalized Fock-operator technique

An efficient first-order CASSCF method based on the renormalized Fock-operator technique

10.1007/bf00532127

Crossref journal-article

Springer Science and Business Media LLC

Theoretica Chimica Acta (297)

Bibliography

Meier, U., & Staemmler, V. (1989). An efficient first-order CASSCF method based on the renormalized Fock-operator technique. Theoretica Chimica Acta, 76(2), 95â111.

Authors 2

U. Meier (first)
V. Staemmler (additional)

References 40 Referenced 117

Olsen J, Yeager DL, J�rgensen P (1983) Optimization and characterization of a multiconfigurational self-consistent field (MCSCF) state. Adv Chem Phys 54:1 / Adv Chem Phys by J Olsen (1983)
Werner HJ (1987) Matrix-formulated direct multiconfiguration self-consistent field and multiconfiguration-interaction methods. Adv Chem Phys 69:1 / Adv Chem Phys by HJ Werner (1987)
Shepard R (1987) The multiconfiguration self-consistent field method. Adv Chem Phys 69:63 / Adv Chem Phys by R Shepard (1987)
Roos BO (1987) The complete active space self-consistent field method and its applications in electronic structure calculations. Adv Chem Phys 69:399 / Adv Chem Phys by BO Roos (1987)
Alml�f J, Roos B, Siegbahn P (1978) Comput Chem 2:89 (10.1016/0097-8485(78)87007-7) / Comput Chem by J Alml�f (1978)
Hamilton TP, Pulay P (1986) J Chem Phys 84:5728 (10.1063/1.449880) / J Chem Phys by TP Hamilton (1986)
Fernandez Rico J, Paniagua M, Garcia De La Vega JM, Fernandez-Alonso JI, Fantucci P (1986) J Comp Chem 7:201 (10.1002/jcc.540070213) / J Comp Chem by Rico J Fernandez (1986)
Wasilewski J, Staemmler V (1988) Acta Phys Pol A74:355 / Acta Phys Pol by J Wasilewski (1988)
Hinze J (1973) J Chem Phys 59:6424 (10.1063/1.1680022) / J Chem Phys by J Hinze (1973)
Hinze J, Yurtsever E (1979) J Chem Phys 70:3188 (10.1063/1.437906) / J Chem Phys by J Hinze (1979)
Roos BO (1980) Int J Quantum Chem Symp 4:175 / Int J Quantum Chem Symp by BO Roos (1980)
Roos BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157 (10.1016/0301-0104(80)80045-0) / Chem Phys by BO Roos (1980)
Siegbahn PEM, Alml�f J, Heiberg A, Roos BO (1981) J Chem Phys 74:2384 (10.1063/1.441359) / J Chem Phys by PEM Siegbahn (1981)
L�vy B, Berthier G (1968) Int J Quantum Chem 2:307 (10.1002/qua.560020210) / Int J Quantum Chem by B L�vy (1968)
Staemmler V (1977) Theor Chim Acta 45:89 (10.1007/BF00552543) / Theor Chim Acta by V Staemmler (1977)
McWeeny R (1964) In: L�wdin PO, Pullman A (eds) Molecular orbitals in chemistry, physics and biology. Academic Press, New York, p 305 / Molecular orbitals in chemistry, physics and biology by R McWeeny (1964)
Werner HJ, Meyer W (1980) J Chem Phys 73:2342 (10.1063/1.440384) / J Chem Phys by HJ Werner (1980)
Werner HJ, Meyer W (1981) J Chem Phys 74:5794 (10.1063/1.440892) / J Chem Phys by HJ Werner (1981)
Knowles P, Werner HJ (1985) Chem Phys Lett 115:259 (10.1016/0009-2614(85)80025-7) / Chem Phys Lett by P Knowles (1985)
Werner HJ, Knowles P (1985) J Chem Phys 82:5053 (10.1063/1.448627) / J Chem Phys by HJ Werner (1985)
Shepard R, Simons J (1980) Int J Quantum Chem Symp 14:211 / Int J Quantum Chem Symp by R Shepard (1980)
Shepard R, Shavitt I, Simons J (1982) J Chem Phys 76:543 (10.1063/1.442701) / J Chem Phys by R Shepard (1982)
Brown FB, Shavitt I, Shepard R (1984) Chem Phys Lett 105:363 (10.1016/0009-2614(84)80042-1) / Chem Phys Lett by FB Brown (1984)
Pulay P (1980) Chem Phys Lett 73:393 (10.1016/0009-2614(80)80396-4) / Chem Phys Lett by P Pulay (1980)
Pulay P (1982) J Comp Chem 3:556 (10.1002/jcc.540030413) / J Comp Chem by P Pulay (1982)
Schmitz F (1988) Diplom thesis, Bochum
Ahlrichs R (1974) Theor Chim Acta 33:157 (10.1007/BF00526621) / Theor Chim Acta by R Ahlrichs (1974)
Kutzelnigg W, Schindler M, Klopper W, Meier U, Wallmeier H (1986) Experiences with the CYBER 205 for quantum chemical calculations. Lect Notes Chem, vol 44. Springer, Berlin Heidelberg New York, p 55 (10.1007/978-3-642-51060-1_3) / Experiences with the CYBER 205 for quantum chemical calculations / Lect Notes Chem, vol 44 by W Kutzelnigg (1986)
Dupuis M, Rys J, King HF (1976) J Chem Phys 65:111 (10.1063/1.432807) / J Chem Phys by M Dupuis (1976)
Ahlrichs R, B�hm HJ, Ehrhardt C, Scharf P, Schiffer H, Lischka H, Schindler M (1985) J Comp Chem 6:200 (10.1002/jcc.540060307) / J Comp Chem by R Ahlrichs (1985)
J�rgensen P, Swanst�m P, Yeager DL (1983) J Chem Phys 78:347 (10.1063/1.444508) / J Chem Phys by P J�rgensen (1983)
Moore CE (1971) Atomic energy levels, Nat Bur Stand (US) Circular 467, vol 1. Washington
Staemmler V, Jaquet R (1981) Theor Chim Acta 59:487 (10.1007/BF00938691) / Theor Chim Acta by V Staemmler (1981)
Huber KP, Herzberg G (1979) Constants of diatomic molecules. Van Nostrand Reinhold, New York (10.1007/978-1-4757-0961-2_2) / Constants of diatomic molecules by KP Huber (1979)
Lengsfield III BH, Liu B (1982) J Chem Phys 77:6083 (10.1063/1.443852) / J Chem Phys by BH Lengsfield III (1982)
Yamamoto S, Nagashima U, Aoyama T, Kashiwagi H (1988) J Comp Chem 9:627 (10.1002/jcc.540090608) / J Comp Chem by S Yamamoto (1988)
Yamamoto S, Teraoka J, Kashiwagi H (1988) J Chem Phys 88:303 (10.1063/1.454655) / J Chem Phys by S Yamamoto (1988)
Dupuis M, Spangler D, Wendoloski JJ (1980) NRCC Software Catalog, vol 1, Program RGO1 (GAMESS)
Hockney RW, Jesshope CR (1981) Parallel computers. Hilger, Bristol, p 124 / Parallel computers by RW Hockney (1981)
Ohno K (1986) Japanese supercomputers and molecular orbital calculations. Lect Notes Chem, vol 44. Springer, Berlin Heidelberg New York, p 50 / Japanese supercomputers and molecular orbital calculations / Lect Notes Chem, vol 44 by K Ohno (1986)

Dates

Type	When
Created	20 years, 9 months ago (Nov. 17, 2004, 10:08 p.m.)
Deposited	6 years, 4 months ago (April 9, 2019, 4:03 p.m.)
Indexed	1 year ago (Aug. 2, 2024, 7:11 a.m.)
Issued	36 years, 7 months ago (Jan. 1, 1989)
Published	36 years, 7 months ago (Jan. 1, 1989)
Published Print	36 years, 7 months ago (Jan. 1, 1989)

Funders 0

None

BibTeX

@article{Meier_1989, title={An efficient first-order CASSCF method based on the renormalized Fock-operator technique}, volume={76}, ISSN={1432-2234}, url={http://dx.doi.org/10.1007/bf00532127}, DOI={10.1007/bf00532127}, number={2}, journal={Theoretica Chimica Acta}, publisher={Springer Science and Business Media LLC}, author={Meier, U. and Staemmler, V.}, year={1989}, pages={95–111} }

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