DOI: 10.1007/bf00551337. An efficient ab initio gradient program

An efficient ab initio gradient program

10.1007/bf00551337

Crossref journal-article

Springer Science and Business Media LLC

Theoretica Chimica Acta (297)

Bibliography

Pulay, P. (1979). An efficient ab initio gradient program. Theoretica Chimica Acta, 50(4), 299â312.

Authors 1

P�ter Pulay (first)

References 29 Referenced 445

Pulay, P.: Mol. Phys. 17, 197 (1969) (10.1080/00268976900100941) / Mol. Phys. by P. Pulay (1969)
Pulay, P., in: Modern theoretical chemistry, Vol. 4, p. 153. Schaefer, H. F. III Ed., New York: Plenum Press, 1977 / Modern theoretical chemistry, Vol. 4 by P. Pulay (1977)
Meyer, W., Pulay, P.: MOLPRO Description. München and Stuttgart, Germany 1969
Pulay, P.: Mol. Phys. 18, 473 (1970); 21, 329 (1971); Pulay, P., Meyer, W.: J. Mol. Spectry. 40, 59 (1971); Meyer, W., Pulay, P.: J. Chem. Phys. 56,2109 (1972); Pulay, P., Meyer, W.: J. Chem. Phys. 57, 3337 (1972); Meyer, W., Pulay, P.: Theoret. Chim. Acta (Berl.) 32, 253 (1974); Sawodny, W., Pulay, P.: J. Mol. Spectry. 51, 135 (1974); Pulay, P., Török, F.: J. Mol. Structure 29, 239 (1975); Pulay, P., Ruoff, A., Sawodny, W.: Mol. Phys. 30, 1123 (1975); Molt, K., Sawodny, W., Pulay, P., Fogarasi, G.: Mol. Phys. 32, 169 (1976); Pulay, P., Meyer, W.: Mol. Phys. 27, 473 (1974) (10.1080/00268977000100541) / Mol. Phys. by P. Pulay (1970)
Botschwina, P.: Chem. Phys. Letters 29, 98 (1974); 29, 580 (1974); Bleicher, W., Botschwina, P.: Mol. Phys. 30,1029 (1974); Botschwina, P., Pecul, K., Preuss, H.: Z. Naturforsch. A30, 1015 (1975); Botschwina, P., Meyer, W., Semkow, A. M.: Chem. Phys. 15, 25 (1976) (10.1016/0009-2614(74)80141-7) / Chem. Phys. Letters by P. Botschwina (1974)
Skaarup, S., Boggs, J. E.: J. Mol. Structure 30, 389 (1976); Schmiedekamp, A., Skaarup, S., Pulay, P., Boggs, J. E.: J. Chem. Phys. 66, 5769 (1977); Flood, E., Pulay, P., Boggs, J. E.: J. Am. Chem. Soc. 99, 5570 (1977) (10.1016/0022-2860(76)87015-9) / J. Mol. Structure by S. Skaarup (1976)
Schlegel, H. B., Wolfe, S., Bernardi, F.: J. Chem. Phys. 63, 3632 (1975); Schlegel, H. B.: Dissertation, Queen's University, Kingston, Ontario, Canada 1975 (10.1063/1.431757) / J. Chem. Phys. by H. B. Schlegel (1975)
Morokuma, K.: Lecture presented at the Second International Congress on Quantum Chemistry, New Orleans, Louisiana, 1976
Huber, H., ?arsky, P., Zahradnik, R.: Theoret. Chim. Acta (Berl.) 41, 217 (1976) (10.1007/BF01151956) / Theoret. Chim. Acta (Berl.) by H. Huber (1976)
Pulay, P., Fogarasi, G., Pang, F., Boggs, J. E.: to be published
Hehre, W. J., Stewart, R. F., Pople, J. A.: J. Chem. Phys. 51, 2657 (1969) (10.1063/1.1672392) / J. Chem. Phys. by W. J. Hehre (1969)
Ahlrichs, R.: Theoret. Chim. Acta (Berl.) 33, 157 (1975) (10.1007/BF00526621) / Theoret. Chim. Acta (Berl.) by R. Ahlrichs (1975)
Dupuis, M., Rys, J., King, H. F.: J. Chem. Phys. 65, 111 (1976) (10.1063/1.432807) / J. Chem. Phys. by M. Dupuis (1976)
Poshusta, R. D.: Intern. J. Quantum Chem. 12, 225 (1977) (10.1002/qua.560120118) / Intern. J. Quantum Chem. by R. D. Poshusta (1977)
Jerkovich, Gy., Pulay, P.: Intern. J. Quantum Chem., submitted for publication
?ivkovi?, T., Maksi?, Z. B.: J. Chem. Phys. 49, 3083 (1968) (10.1063/1.1670551) / J. Chem. Phys. by T. ?ivkovi? (1968)
Hehre, W. J., Lathan, W. A., Ditchfield, R., Newton, M. D., Pople, J. A.: GAUSSIAN 70, Program No. 236, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana 1972 / Quantum Chemistry Program Exchange by W. J. Hehre (1972)
Spellucci, P., Pulay, P.: Angew. Informatik 17, 30 (1975) / Angew. Informatik by P. Spellucci (1975)
Meyer, W.: Communication at the ?First Seminar on Computational Problems in Quantum Chemistry?. Strasbourg, France 1969
Wilhite, D. L., Euwema, R. N.: J. Chem. Phys. 61, 375 (1974) (10.1063/1.1681647) / J. Chem. Phys. by D. L. Wilhite (1974)
King, H. F., Dupuis, M.: J. Comput. Phys. 21, 144 (1976) (10.1016/0021-9991(76)90008-5) / J. Comput. Phys. by H. F. King (1976)
Almlöf, J.: University of Stockholm, Institute of Physics Report No. 72-09 (1972)
Dacre, P. D.: Chem. Phys. Letters 7, 47 (1970) (10.1016/0009-2614(70)80244-5) / Chem. Phys. Letters by P. D. Dacre (1970)
Elder, M.: Intern. J. Quantum Chem. 7, 75 (1973) (10.1002/qua.560070109) / Intern. J. Quantum Chem. by M. Elder (1973)
Dupuis, M., King, H. F.: Intern. J. Quantum Chem. 11, 613 (1977) (10.1002/qua.560110408) / Intern. J. Quantum Chem. by M. Dupuis (1977)
Meyer, W., Pulay, P.: Proceedings of the second seminar on computational problems in quantum chemistry, p. 44. Diercksen, G. H., Sutcliffe, B. T., Veillard, A. Eds. München, Germany 1973
Pulay, P.: in: The force concept in chemistry, Chapt. 11, Deb, B. M. Ed. Van Nostrand Reinhold Co., New York, to be published
Löwdin, P. O.: Advan. Phys. 5, 1 (1956) (10.1080/00018735600101155) / Advan. Phys. by P. O. Löwdin (1956)
Saunders, V. R., Hillier, I. H.: Intern. J. Quantum Chem. 7, 699 (1973) (10.1002/qua.560070407) / Intern. J. Quantum Chem. by V. R. Saunders (1973)

Dates

Type	When
Created	20 years, 9 months ago (Nov. 19, 2004, 9:12 a.m.)
Deposited	6 years, 4 months ago (April 4, 2019, 7:35 p.m.)
Indexed	2 weeks, 3 days ago (Aug. 6, 2025, 9:36 a.m.)
Issued	46 years, 7 months ago (Jan. 1, 1979)
Published	46 years, 7 months ago (Jan. 1, 1979)
Published Print	46 years, 7 months ago (Jan. 1, 1979)

Funders 0

None

BibTeX

@article{Pulay_1979, title={An efficient ab initio gradient program}, volume={50}, ISSN={1432-2234}, url={http://dx.doi.org/10.1007/bf00551337}, DOI={10.1007/bf00551337}, number={4}, journal={Theoretica Chimica Acta}, publisher={Springer Science and Business Media LLC}, author={Pulay, P�ter}, year={1979}, pages={299–312} }

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