21487 View: Overview

Glossary  HistCite Guide

Author(s) Velde GT; Bickelhaupt FM; Baerends EJ; Guerra CF; Van Gisbergen SJA; Snijders JG; Ziegler T Title Chemistry with ADF Source JOURNAL OF COMPUTATIONAL CHEMISTRY 22 (9): 931-967 Date 2001 JUL 15 Type Journal : Review LCR: 5   NCR: 242   LCS: 1   GCS: 152 Comment   Address Vrije Univ Amsterdam, NL-1081 HV Amsterdam, Netherlands. Paragon Decis Technol BV, NL-2001 DC Haarlem, Netherlands. Univ Groningen, Ctr Mat Sci, NL-9747 AG Groningen, Netherlands. Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada. Reprint Bickelhaupt, FM, Vrije Univ Amsterdam, De Boelelaan 1083, NL-1081 HV Amsterdam, Netherlands. Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions). Recent developments enhance the efficiency of ADF (e.g., parallelization, near order-N scaling, QM/MM) and its functionality (e.g., NMR chemical shifts, COSMO solvent effects, ZORA relativistic method, excitation energies, frequency-dependent (hyper)polarizabilities, atomic VDD charges). In the Applications section we discuss the physical model of the electronic structure and the chemical bond, i.e., the Kohn-Sham molecular orbital (MO) theory, and illustrate the power of the Kohn-Sham MO model in conjunction with the ADF-typical fragment approach to quantitatively understand and predict chemical phenomena. We review the "Activation-strain TS interaction" (ATS) model of chemical reactivity as a conceptual framework for understanding how activation barriers of various types of (competing) reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis. Finally, we include a brief discussion of exemplary applications in the field of biochemistry (structure and bonding of DNA) and of time-dependent density functional theory (TDDFT) to indicate how this development further reinforces the ADF tools for the analysis of chemical phenomena. (C) 2001 John Wiley & Sons, Inc. CR ADAMSON RD, 1996, J PHYS CHEM-US, V100, P6272 ALBRIGHT TA, 1985, ORBITAL INTERACTIONS ANDZELM JW, 1995, COMPUT CHEM, V19, P145 AUTSCHBACH J, 2000, J CHEM PHYS, V113, P936 BADER RWF, 1990, ATOMS MOL QUANTUM TH BAERENDS EJ, 1973, CHEM PHYS, V2, P41 BAERENDS EJ, 1978, INT J QUANTUM CHEM S, V12, P169 BAERENDS EJ, 1992, NATO ASI SER, V283, P189 BAERENDS EJ, 1996, CHEM APPL DENSITY FU, V629, P20 BAERENDS EJ, 1996, NEW METHODS QUANTUM, V8 BAERENDS EJ, 1997, CHEM PHYS LETT, V265, P481 BAERENDS EJ, 1997, J PHYS CHEM A, V101, P5383 BAUERNSCHMITT R, 1996, CHEM PHYS LETT, V256, P454 BECKE AD, 1988, PHYS REV A, V38, P3098 BECKE AD, 1992, J CHEM PHYS, V96, P2155 BECKE AD, 1992, J CHEM PHYS, V97, P9173 BECKE AD, 1993, J CHEM PHYS, V98, P1372 BECKE AD, 1993, J CHEM PHYS, V98, P5648 BECKE AD, 2000, J CHEM PHYS, V112, P4020 BERCES A, 1997, COMPUT PHYS COMMUN, V100, P247 BERSUKER IB, 1977, INT J QUANTUM CHEM, V11, P543 BERTRAN J, 1989, NEW THEORETICAL CONC, P231 BERTRAN J, 1998, J AM CHEM SOC, V120, P8159 BICKELHAUPT FM, 1992, J PHYS CHEM-US, V96, P4864 BICKELHAUPT FM, 1993, J AM CHEM SOC, V115, P9160 BICKELHAUPT FM, 1993, J ORG CHEM, V58, P2436 BICKELHAUPT FM, 1995, J AM CHEM SOC, V117, P9889 BICKELHAUPT FM, 1995, ORGANOMETALLICS, V14, P2288 BICKELHAUPT FM, 1996, CHEM-EUR J, V2, P196 BICKELHAUPT FM, 1996, ORGANOMETALLICS, V15, P1477 BICKELHAUPT FM, 1996, ORGANOMETALLICS, V15, P2923 BICKELHAUPT FM, 1998, J PHYS CHEM A, V102, P9549 BICKELHAUPT FM, 1999, CHEM-EUR J, V96, P4864 BICKELHAUPT FM, 1999, J COMPUT CHEM, V20, P114 BICKELHAUPT FM, 2000, REV COMP CH, V15, P1 BICKELHAUPT FM, UNPUB BOERRIGTER PM, 1987, CHEM PHYS, V111, P47 BOERRIGTER PM, 1987, THESIS VRIJE U AMSTE BOERRIGTER PM, 1988, CHEM PHYS, V122, P357 BOERRIGTER PM, 1988, INT J QUANTUM CHEM, V33, P87 BOESE AD, 2000, J CHEM PHYS, V112, P1670 BRAMELD K, 1997, J PHYS CHEM B, V101, P4851 BROYDEN CG, 1970, J I MATH ITS APPL, V6, P76 BURANT JC, 1996, CHEM PHYS LETT, V248, P43 CASIDA ME, 1995, RECENT ADV DENSITY 1, P155 CAVALLO L, 1998, CAN J CHEM, V76, P1457 CEPERLEY DM, 1980, PHYS REV LETT, V45, P566 CHALLACOMBE M, 1996, J CHEM PHYS, V104, P4685 CHALLACOMBE M, 1997, J CHEM PHYS, V106, P5526 CIOSLOWSKI J, 1989, J AM CHEM SOC, V111, P8333 CLARK T, 1988, J AM CHEM SOC, V110, P1672 COLLINS JB, 1980, J COMPUT CHEM, V1, P81 CORNELL WD, 1995, J AM CHEM SOC, V117, P5179 CURTISS LA, 1998, J CHEM PHYS, V109, P42 DANIELS AD, 1997, J CHEM PHYS, V107, P425 DEKOCK RL, 1984, CHEM PHYS LETT, V105, P308 DEKOCK RL, 1984, J AM CHEM SOC, V106, P3387 DELLEY B, 1982, J CHEM PHYS, V76, P1949 DENG LQ, 1993, J CHEM PHYS, V99, P3823 DENG LQ, 1994, INT J QUANTUM CHEM, V52, P731 DENG LQ, 1997, J AM CHEM SOC, V119, P6177 DENG LQ, 1998, ORGANOMETALLICS, V17, P3240 DENG Y, 1995, J AM CHEM SOC, V117, P420 DEPUY CH, 1990, J AM CHEM SOC, V112, P8650 DETHURI VF, 1997, J PHYS CHEM A, V101, P5969 DEVISSER SP, 1996, INT J MASS SPECTROM, V157, P283 DEVISSER SP, 1998, INT J MASS SPECTROM, V179, P43 DICKSON RM, 1996, J PHYS CHEM-US, V100, P5286 DREIZLER RM, 1990, DENSITY FUNCTIONAL T DUNITZ JD, 1996, TOPICS CURRENT CHEM, V183 DUNLAP BI, 1979, J CHEM PHYS, V71, P3396 EDWARDS L, 1971, J MOL SPECTROSC, V38, P16 EHLERS AW, 1997, INORG CHEM, V36, P5031 ELLIS DE, 1976, SURF SCI, V58, P497 ELLIS DE, 1995, ELECT DENSITY FUNCTI FAN L, 1988, INT J QUANTUM CHEM S, V22, P173 FAN L, 1992, J CHEM PHYS, V96, P9005 FAN LY, 1991, J CHEM PHYS, V95, P7401 FAN LY, 1992, J AM CHEM SOC, V114, P10890 FAN LY, 1992, J PHYS CHEM-US, V96, P6937 FERGUSON HA, 1998, J PHYS CHEM A, V102, P5393 FILATOV M, 1998, PHYS REV A, V57, P189 FISCHER TH, 1992, J PHYS CHEM-US, V96, P9768 FUKUI K, 1981, ACCOUNTS CHEM RES, V14, P363 GILL PMW, 1988, J AM CHEM SOC, V110, P4931 GILL PMW, 1997, CHEM PHYS LETT, V270, P193 GIMARC BM, 1979, MOL STRUCTURE BONDIN GONZALEZ C, 1990, J PHYS CHEM-US, V94, P5523 GOUTERMAN M, 1961, J MOL SPECTROSC, V6, P138 GREENGARD L, 1987, J COMPUT PHYS, V73, P325 GRITSENKO OV, 1997, J CHEM PHYS, V107, P5007 GRITSENKO OV, 1999, CHEM PHYS LETT, V302, P199 GROSS EKU, 1996, DENSITY FUNCTIONAL T GRUNING M, 2001, J CHEM PHYS, V114, P652 GUERRA CF, 1995, METHODS TECHNIQUES C, P305 GUERRA CF, 1998, THEOR CHEM ACC, V99, P391 GUERRA CF, 1999, ANGEW CHEM INT EDIT, V38, P2942 GUERRA CF, 1999, ANGEW CHEM, V111, P3120 GUERRA CF, 1999, CHEM-EUR J, V5, P3581 GUERRA CF, 2000, J AM CHEM SOC, V122, P4117 GWALTNEY SR, 1998, J CHEM PHYS, V108, P6790 HAMILTON TP, 1986, J CHEM PHYS, V84, P5728 HIBERTY PC, 1988, J MOL STRUCT THEOCHE, V169, P437 HIRSHFELD FL, 1977, THEOR CHIM ACTA, V44, P129 HOFFMANN R, 1982, ANGEW CHEM INT EDIT, V21, P711 ISAACS NS, 1995, PHYSICAL ORGANIC CHE JACOBSEN H, 1997, COMPUT PHYS COMMUN, V100, P263 JAMES MA, 1996, J AM CHEM SOC, V118, P7836 JONES ME, 1989, J AM CHEM SOC, V111, P1645 KATO S, 1980, J CHEM PHYS, V73, P3900 KAUFMANN E, 1988, ORGANOMETALLICS, V7, P1597 KHANDOGIN J, 1999, SPECTROCHIM ACTA A, V55, P607 KHANDOGIN J, 2000, J PHYS CHEM A, V104, P113 KITAURA K, 1976, INT J QUANTUM CHEM, V10, P325 KLAMT A, 1993, J CHEM SOC P2, V2, P799 KLAMT A, 1995, J PHYS CHEM-US, V99, P2224 KOHN W, 1965, PHYS REV, V140, PA1133 KRAKA E, 1990, ADV MOL ELECT STRUCT, V1 KRIEGER JB, 1999, ELECT CORRELATIONS M KUDIN KN, 1998, CHEM PHYS LETT, V283, P61 KUTTEH R, 1995, CHEM PHYS LETT, V238, P173 LAMBERT C, 1993, CARBANIONEN METHODEN, V19 LAMBERT C, 1994, ANGEW CHEM, V106, P1187 LEE C, 1988, PHYS REV B, V37, P785 LI C, 1996, J AM CHEM SOC, V118, P9360 LI J, 1995, J AM CHEM SOC, V117, P486 LUM RC, 1992, J AM CHEM SOC, V114, P9663 MARCH J, 1997, ADV ORGANIC CHEM MASERAS F, 1995, J COMPUT CHEM, V16, P1170 MEISTER J, 1994, J PHYS CHEM-US, V98, P8245 MILLAM JM, 1997, J CHEM PHYS, V106, P5569 MOROKUMA K, 1971, J CHEM PHYS, V55, P1236 MULLIKEN RS, 1955, J CHEM PHYS, V23, P1833 MULLIKEN RS, 1955, J CHEM PHYS, V23, P2343 NIBBERING NMM, 1990, ACCOUNTS CHEM RES, V23, P279 NOODLEMAN L, 1982, CHEM PHYS, V64, P159 OLSEN RA, 1999, J CHEM PHYS, V111, P11155 OSINGA VP, 1997, J CHEM PHYS, V106, P5091 PARR RG, 1989, DENSITY FUNCTIONAL T PASCUALAHUIR JL, 1987, J COMPUT CHEM, V8, P778 PASCUALAHUIR JL, 1990, J COMPUT CHEM, V11, P1047 PERDEW JP, 1986, PHYS REV B, V33, P8800 PERDEW JP, 1986, PHYS REV B, V33, P8822 PERDEW JP, 1992, PHYS REV B, V46, P6671 PERDEW JP, 1999, PHYS REV LETT, V82, P2544 PERDEW JP, 1999, PHYS REV LETT, V82, P5179 PHILIPSEN PHT, 1997, PHYS REV B, V56, P13556 PHILIPSEN PHT, 2000, J PHYS REV B, V61, P1773 PROYNOV E, 2000, J CHEM PHYS, V113, P10013 PROYNOV EI, 1997, INT J QUANTUM CHEM, V64, P427 PULAY P, 1980, CHEM PHYS LETT, V73, P393 PULAY P, 1982, J COMPUT CHEM, V3, P556 PYE CC, 1999, THEOR CHEM ACC, V101, P396 RAFFENETTI RC, 1973, J CHEM PHYS, V59, P5936 RAPPE AK, 1992, J AM CHEM SOC, V114, P10024 REDFERN PC, 1997, J PHYS CHEM A, V101, P8701 REED AE, 1985, J CHEM PHYS, V83, P735 REED AE, 1988, CHEM REV, V88, P899 REED AE, 1990, J AM CHEM SOC, V112, P1434 REICHARDT C, 1988, SOLVENTS SOLVENT EFF RICCIARDI G, 2000, J PHYS CHEM A, V104, P635 RITCHIE JP, 1987, J AM CHEM SOC, V109, P5909 RIVEROS JM, 1985, ADV PHYS ORG CHEM, V21, P197 ROHKLIN V, 1985, J COMPUT PHYS, V60, P187 ROSA A, 1999, J AM CHEM SOC, V121, P10356 ROSENBERG JM, 1976, J MOL BIOL, V104, P145 RUIZMORALES Y, 1996, J PHYS CHEM-US, V100, P3359 RUIZMORALES Y, 1996, ORGANOMETALLICS, V15, P3920 RUIZMORALES Y, 1997, J PHYS CHEM A, V101, P4121 SAENGER W, 1984, PRINCIPLES NUCLEIC A SAMBE H, 1975, J CHEM PHYS, V62, P1122 SCHIPPER PRT, 1998, PHYS REV A, V57, P1729 SCHIPPER PRT, 2000, J CHEM PHYS, V112, P1344 SCHRECKENBACH G, 1995, J PHYS CHEM-US, V99, P606 SCHRECKENBACH G, 1996, INT J QUANTUM CHEM, V60, P753 SCHRECKENBACH G, 1996, J CHEM PHYS, V104, P8605 SCHRECKENBACH G, 1996, THESIS U CALGARY CAL SCHRECKENBACH G, 1997, INT J QUANTUM CHEM, V61, P899 SCHRECKENBACH G, 1997, J PHYS CHEM A, V101, P3388 SCHRECKENBACH G, 1998, THEOR CHEM ACC, V99, P71 SEEMAN NC, 1976, J MOL BIOL, V104, P109 SEMINARIO JM, 1996, RECENT DEV APPL MODE SERRANOANDRES L, 1998, CHEM PHYS LETT, V295, P195 SILLA E, 1991, J COMPUT CHEM, V12, P1077 SINGH UC, 1986, J COMPUT CHEM, V7, P718 SNIJDERS JG, 1978, MOL PHYS, V36, P1789 SNIJDERS JG, 1979, MOL PHYS, V38, P1909 SODUPE M, 1999, J PHYS CHEM A, V103, P166 SPONER J, 1996, J PHYS CHEM-US, V100, P1965 STOLL H, 1978, THEOR CHIM ACTA, V49, P143 STOWASSER R, 1999, J AM CHEM SOC, V121, P3414 STRAIN MC, 1996, SCIENCE, V271, P51 STRATMAN RE, 1997, J CHEM PHYS LETT, V257, P213 STREITWIESER A, 1976, J AM CHEM SOC, V98, P4778 STREITWIESER A, 1995, LITHIUM CHEM TEVELDE G, 1990, THESIS VRIJE U AMSTE TEVELDE G, 1991, PHYS REV B, V44, P7888 TEVELDE G, 1992, J COMPUT PHYS, V99, P84 TOKITA Y, 1998, J PHYS CHEM A, V102, P1843 TORRENT M, 1996, J CHEM PHYS, V104, P9499 TSUNEDA T, 1999, J CHEM PHYS, V110, P10664 VANGISBERGEN SJA, 1995, J CHEM PHYS, V103, P9347 VANGISBERGEN SJA, 1996, CHEM PHYS LETT, V259, P599 VANGISBERGEN SJA, 1996, J CHEM PHYS, V105, P3142 VANGISBERGEN SJA, 1997, PHYS REV LETT, V78, P3097 VANGISBERGEN SJA, 1998, J CHEM PHYS, V109, P10644 VANGISBERGEN SJA, 1998, J CHEM PHYS, V109, P10657 VANGISBERGEN SJA, 1998, PHYS REV A, V57, P2556 VANGISBERGEN SJA, 1998, THESIS VRIJE U AMSTE VANGISBERGEN SJA, 1999, COMPUT PHYS COMMUN, V118, P119 VANGISBERGEN SJA, 1999, J CHEM PHYS, V111, P2499 VANGISBERGEN SJA, 2000, J COMPUT CHEM, V21, P1511 VANLEEUWEN R, 1994, PHYS REV A, V49, P2421 VANLENTHE E, 1993, J CHEM PHYS, V99, P4597 VANLENTHE E, 1994, J CHEM PHYS, V101, P9783 VANLENTHE E, 1996, INT J QUANTUM CHEM, V57, P281 VANLENTHE E, 1996, J CHEM PHYS, V105, P6505 VANLENTHE E, 1997, J CHEM PHYS, V107, P2488 VANLENTHE E, 1998, J CHEM PHYS, V108, P4783 VANLENTHE E, 1999, J CHEM PHYS, V110, P8943 VANLENTHE E, 2000, J CHEM PHYS, V112, P8279 VANLENTHE E, 2000, J PHYS CHEM A, V104, P2070 VANVOORHIS T, 1998, J CHEM PHYS, V109, P400 VERSLUIS L, 1988, J CHEM PHYS, V322, P88 VERSLUIS L, 1989, THESIS U CALGARY VOSKO SH, 1980, CAN J PHYS, V58, P1200 WARSHEL A, 1976, J MOL BIOL, V103, P227 WHITE CA, 1994, CHEM PHYS LETT, V230, P8 WHITE CA, 1994, J CHEM PHYS, V101, P6593 WIBERG KB, 1993, J COMPUT CHEM, V14, P1504 WOLFF SK, 1998, J CHEM PHYS, V109, P895 WOLFF SK, 1999, J CHEM PHYS, V110, P7689 WOO TK, 1997, J PHYS CHEM B, V101, P7877 WOO TK, 1998, THEOR CHEM ACC, V100, P307 WOO TK, 2000, COMPUT SCI ENG, V2, P28 ZIEGLER T, 1977, THEOR CHIM ACTA, V46, P1 ZIEGLER T, 1979, INORG CHEM, V18, P1558 ZIEGLER T, 1979, INORG CHEM, V18, P1755 ZIEGLER T, 1981, J CHEM PHYS, V74, P1271 ZIEGLER T, 1989, J PHYS CHEM-US, V93, P3050 ZIEGLER T, 1991, CHEM REV, V91, P651 ZIEGLER T, 1995, CAN J CHEM, V73, P743