A Reference List for Theoretical Methods Employed at the CCC

Turbomole

• R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).

CADPAC

• CADPAC5: The Cambridge Analytic Derivatives Package Issue 5, Cambridge, England, 1992. A suite of quantum chemistry programs developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, N. Koga, K. E. Laidig, P. E. Maslen, C. W. Murray, J. E. Rice, J. Sanz, E. D. Simandiras, A. J. Stone, and M.-D. Su. [CADPAC:5]

Gaussian

• Gaussian 92, Revision D2, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1992.
• Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburg, PA, U.S.A., 1995. [Gaussian94]

ACESII, an ab initio program system

• old version: Authored by J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property integral code of P. R. Taylor. [AcesII]
• new version, as of 4/13/98: ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. R. Gwaltney, S. Beck, A. Balkova D. E. Bernholdt, K.-K Baeck, P. Rozyczko, H. Sekino, C. Hober, and R.J. Bartlett. Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor). [ACESII:98]

Q-Chem 2.0 program system

• J. Kong, C. A. White, A. I. Krylov, C. D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, H. Dachsel, W. M. Zhang, P. P. Korambath, J. Baker, E. F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C. P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, J. A. Pople, Q-Chem, Version 2.0, Q-Chem, Inc., Export, PA (2000).

SCF first derivative

• Closed-shell
  1. P. Pulay, Mol. Phys. 17, 197 (1969). [Pulay:69]
  2. P. Pulay, in Modern Theoretical Chemistry, edited by Henry F. Schaefer III (Plenum, New York, 1977), Vol. 4, pp. 153-185. HFS #161
• Open-shell
  1. J. D. Goddard, N. C. Handy, and H. F. Schaefer, J. Chem. Phys. 71, 1525 (1979). HFS #196 [Goddard:79]

Level shifts for open-shell SCF

• V. R. Saunders and I. H. Hillier, Int. J. Quantum Chem. 7, 699 (1973).

SCF second derivative

• J. A. Pople, K. Raghavachari, H. B. Schlegel, and J. S. Binkley, Int. J. Quant. Chem. Symp. 13, 225 (1979). [Pople:79]
• P. Saxe, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 77, 5647 (1982). HFS #255 [Saxe:82:5647]
• High-spin
  1. Y. Osamura, Y. Yamaguchi, P. Saxe, M. A. Vincent, J. F. Gaw, and H. F. Schaefer, Chem. Phys. 72, 131 (1982). HFS #251 [Osamura:82]
• General Open-shell second derivative in the MO basis
  1. Y. Osamura, Y. Yamaguchi, P. Saxe, D. J. Fox, M. A. Vincent, and H. F. Schaefer, J. Mol. Struct. 103, 183 (1983). HFS #267 [Osamura:83]

SCF IR intensities

• Y. Yamaguchi, M. J. Frisch, J. F. Gaw, and H. F. Schaefer, J. Chem. Phys. 84, 2262 (1986). HFS #332 [Yamaguchi:86]

SCF Raman intensities

• M. J. Frisch, Y. Yamaguchi, J. F. Gaw, and H. F. Schaefer, J. Chem. Phys. 84, 531 (1986). HFS #334

SCF third derivative

• Close-shell
  1. J. F. Gaw, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 81, 6395 (1984). HFS #304
  2. J. F. Gaw, Y. Yamaguchi, H. F. Schaefer, and N. C. Handy, J. Chem. Phys. 85, 5132 (1986). HFS #356
• Open-shell
  1. J. F. Gaw, Y. Yamaguchi, R. B. Remington, Y. Osamura, and H. F. Schaefer, Chem. Phys. 109, 237 (1986). HFS #358

SCF MO Hessian

• Y. Yamaguchi, I. L. Alberts, J. D. Goddard, and H. F. Schaefer, Chem. Phys. 147, 309 (1990). HFS #485 [Yamaguchi:90]

SCFX second derivative

• G. Fitzgerald and H. F. Schaefer, J. Chem. Phys. 83, 1162 (1985). HFS #315 [Fitzgerald:85]

SCFX-CI first derivative

• W. D. Allen and H. F. Schaefer, J. Chem. Phys. 87, 7076 (1987). HFS #384 [Allen:87]

SCFX-CI first derivative

• W. D. Allen and H. F. Schaefer, J. Chem. Phys. 87, 7076 (1987). HFS #384 [Allen:87]

TCSCF first derivative (same as SCF open-shell and MCSCF closed-shell first derivative reference)

• Closed-shell
  1. J. D. Goddard, N. C. Handy, and H. F. Schaefer, J. Chem. Phys. 71, 1525 (1979). HFS #196 [Goddard:79]

TCSCF second derivative

• Closed-shell
  1. Y. Yamaguchi, Y. Osamura, G. Fitzgerald, and H. F. Schaefer, J. Chem. Phys. 78, 1607 (1983). HFS #265 [Yamaguchi:83:TCSCF2nda]
  2. Y. Yamaguchi, Y. Osamura, and H. F. Schaefer, J. Amer. Chem. Soc., 105, 7506-7511 (1983). [Yamaguchi:83:TCSCF2ndb]
• Open-shell
  1. M. Duran, Y. Yamaguchi, R. B. Remington, and H. F. Schaefer, J. Phys. Chem. 92, 3070 (1988). HFS #395

TCSCF IR intensities

• Closed-shell
  1. Y. Yamaguchi, Y. Osamura, G. Fitzgerald, and H. F. Schaefer, J. Chem. Phys. 78, 1607 (1983). HFS #265 [Yamaguchi:83:TCSCF2nda]
  2. Y. Yamaguchi, M. J. Frisch, T. J. Lee, H. F. Schaefer, and J. S. Binkley, Theor. Chim. Acta 69, 337 (1986). HFS #335

TCSCF third derivative

• M. Duran, Y. Yamaguchi, Y. Osamura, and H. F. Schaefer, J. Mol. Struct. 163, 389 (1988). HFS #383

TCSCF-CI first derivative

• T. J. Lee, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 87, 7062 (1987). HFS #386 [Lee:87]

Limited MCSCF first derivative (same as SCF open-shell and TCSCF closed-shell first derivative reference)

• J. D. Goddard, N. C. Handy, and H. F. Schaefer, J. Chem. Phys. 71, 1525 (1979). HFS #196 [Goddard:79]

Limited MCSCF-CI first derivative

• Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 77, 383 (1982). HFS #250 [Osamura:82:383]

PEMCSCF second derivative

• M. Duran, Y. Yamaguchi, R. B. Remington, and H. F. Schaefer, Chem. Phys. 122, 201, (1988). HFS #394

PEMCSCF third derivative

• M. Duran, Y. Yamaguchi, R. B. Remington, Y. Osamura, and H. F. Schaefer, J. Chem. Phys. 90, 334 (1989). HFS #414

CASSCF energy

• B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980). [Roos:80].

CASSCF first derivative

• Y. Yamaguchi, Y. Osamura and H. F. Schaefer, unpublished results.

CISD Wave Function via loop-driven LD-GUGA approach for any level excitation

• B. R. Brooks and H. F. Schaefer, J. Chem. Phys. 70, 5092 (1979). HFS #190 [Brooks:79]

CISD Wave Function via shape-driven SD-GUGA approach for single and double excitations only

• P. Saxe, D. J. Fox, H. F. Schaefer, and N. C. Handy, J. Chem. Phys. 77, 5584 (1982). HFS #254 [Saxe:82]

Z-Vector method for CPHF

• N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81, 5031 (1984). HFS #301 [Handy:84:Zvector]

CISD Dipole Moments

• K. Raghavachari and J. A. Pople, Int. J. Quant. Chem. 20, 1067 (1981).
• Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 75, 2919 (1981). HFS #245

First Order Interacting Space
This includes only configurations that have a non-zero matrix element with the SCF reference function; this option only makes a difference for open-shell systems, and it is always used in PSI unless changed explicitly.

• A. Bunge, J. Chem. Phys. 53, 20 (1970). [Bunge:70]
• C. F. Bender and H. F. Schaefer, J. Chem. Phys. 55, 4798 (1971). HFS #45 [Bender:71]

CISD first derivative

• B. R. Brooks, W. D. Laidig, P. Saxe, J. D. Goddard, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 72, 4652 (1980). HFS #210 [Brooks:80]
• Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 75, 2919 (1981). HFS #245
• Y. Osamura, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 77, 383 (1982). HFS #250 [Osamura:82:383]
• J. E. Rice, R. D. Amos, N. C. Handy, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 85, 963 (1986). HFS #346 [Rice:86]

Davidson's Correction

• S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974). [Langhoff:74]
• E. R. Davidson, in The World of Quantum Chemistry, edited by R. Daudel and B. Pullman (Reidl, Dordrecht, 1974), p. 17. [Davidson:74]

CCD

• UHF
  1. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quant. Chem. Symp. 14, 545 (1978). [Pople:78:CCD]
• RHF
  1. R. J. Bartlett and G. D. Purvis, Int. J. Quantum Chem. Symp. 14, 561 (1978). [Bartlett:78:CCD]

CCSD

• Open-shell
  1. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). [Purvis:82]
  2. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988). [Rittby:88]
• Closed-shell
  1. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). [Purvis:82]
  2. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987). HFS #363 [Scuseria:87]
  3. G. E. Scuseria, C. L. Janssen and H. F. Schaefer, J. Chem. Phys. 89, 7382 (1988). HFS #413 [Scuseria:88]

CCSD first derivative (closed-shell only)

• A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987). HFS #381 [Scheiner:87]

CCSDT-1 energy and first derivative (closed-shell only)

• Original formulation
  1. Y. S. Lee, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 81, 5906 (1984). [Lee:84:5906] Erratum: [Lee:85:5761]
  2. Y. S. Lee, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985).
• Forumalation in the Schaefer group
  1. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 146, 23 (1988). HFS #400

CCSDT energy

• Original, incorrect implementation for closed-shell (see erratum)
  1. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987) [Noga:87:CCSDT]: Erratum 89, 3401 (1988). [Noga:88:CCSDTerratum]
• Forumalation in the Schaefer group (closed shell)
  1. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988). HFS #416 [Scuseria:88:CCSDT]
• Implementation for open-shell in ACES
  1. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104-6105 (1990). [Watts:90:OpenShellCCSDT]

CCSD(T) energy

• Original formulation
  1. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). [Raghavachari:89]
• Closed-shell
  1. G. E. Scuseria and T. J. Lee J. Chem. Phys. 93, 5851 (1990). [Scuseria:90]
• Open-shell
  1. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991). [Scuseria:91:OpenShellT]

CCSD(T) first derivative (closed shell only)

• G. E. Scuseria, J. Chem. Phys. 94, 442 (1991). [Scuseria:91]

T₁ diagnostic for non-dynamic correlation in coupled-cluster energy

• T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Schaefer, Theor. Chim. Acta 75, 81 (1989). [Lee:89:T1a]
• T. J. Lee and P. R. Taylor, Int. J. Quantum Chem. Symp. 23, 199 (1989). [Lee:89:T1b]
• D. Jayatilaka and T. J. Lee, J. Chem. Phys. 98, 9734 (1993). [Jayatilaka:93]

Gaussian-3 (G3) Theory for Thermochemistry

• G3
  1. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764-7776 (1998). [Curtiss:98:G3] Original paper for basic G3 method, which combines lots of lower-level calculations to simulate a large basis set QCISD(T) energy plus additional empirical corrections. Average absolute deviation from experiment for the 299 energies considered is 1.02 kcal/mol compared to 1.48 kcal/mol for the predecessor method, G2.
• G3(MP2)
  1. L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703-4709 (1999). [Curtiss:99:G3-MP2] Modification of G3 theory to avoid expensive MP4 calculations. The average absolute deviation from experiment grows to 1.30 kcal/mol for 299 energies considered.
• G3//B3LYP and G3(MP2)//B3LYP
  1. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650-7657 (1999). [Baboul:99:G3-DFT] Modification of G3 to use B3LYP DFT geometries and scaled ZPVE's rather than MP2 geometries and scaled Hartree-Fock ZPVE's as in G3. Average absolute deviation for 299 energies is 0.l99 kcal/mol compared to 1.01 kcal/mol for G3. For the MP2 variant, the deviation is 1.25 kcal/mol compared to 1.30 kcal/mol for G3(MP2).

INTERESTING TOPICS

Basis Set Superposition Error

• Counterpoise Method
  1. S. F. Boys and F. Bernardi, Mol. Phys. 18, 553 (1970).
• In conjunction with diffuse functions
  1. D. Feller, J. Chem. Phys. 96, 6104 (1992).

CI - Natural Orbitals

• R. S. Grev and H. F. Schaefer, J. Chem. Phys. 96, 6850 (1992). HFS #558 [Grev:92]

Renner-Teller Splitting

• T. J. Lee, D. J. Fox, H. F. Schaefer, and R. M. Pitzer, J. Chem. Phys. 81, 356 (1984). HFS #294

Symmetry Breaking

• W. D. Allen, D. A. Horner, R. L. DeKock, R. B. Remington, and H. F. Schaefer, Chem. Phys. 133, 11 (1989). HFS #422

Variational Collapse

• W. D. Allen and H. F. Schaefer, J. Chem. Phys. 87, 7076 (1987). HFS #384 [Allen:87]

Zero point vibrational energy scaling

• R. S. Grev, C. L. Janssen, and H. F. Schaefer, J. Chem. Phys. 95, 5128 (1991). HFS #530 [Grev:91]

BASIS SETS

ACESII GENBAS file (added 4/13/98)

• Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information. [Aces2Genbas:98]

STO-nG: H through F

• W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969). [Hehre:69:STOnG]

5-31G and 6-31G: C, N, O, F atoms

• W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972). [Hehre:72:631G]. References a previous paper (4-31G) for H atom.

6-31G* and 6-31G**: H, C, N, O, F

• P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 28, 213 (1973). [Hariharan:73:631G**]. Introduces the polarization exponents for 6-31G* and 6-31G** basis sets for H, C, N, O, F. Actually, the same d exponent (0.8) is used for all atoms except H (1.1).

DZ

• First Row
  1. (4s2p) contraction of (9s5p) primitive set for Li and Be
     • A. J. Thakkar, T. Koga, M. Saito, and R. E. Hoffmeyer, Int. J. Quantum Chem. Symp. 27, 343 (1993).
  2. (9s5p) uncontracted primitive set for B through F, (4s) for H
     • S. Huzinaga, J. Chem. Phys. 42, 1293 (1965). [Huzinaga:65]
  3. (4s2p) contraction of (9s5p) set and (2s) contraction of (4s) set
     • T. H. Dunning, J. Chem. Phys. 53, 2823 (1970). [Dunning:70]
• Second Row [(11s7p) primitive set contracted to (6s4p) for Al through Cl]
  1. T. H. Dunning and P. J. Hay, in Modern Theoretical Chemistry, Edited by Henry. F. Schaefer III, (Plenum Press, New York, 1977). Vol. 3, pp. 1-27. HFS # 160 [Dunning:77]

TZ

• First Row (Li through Ne)
  1. (10s6p) uncontracted primitive set for B through Ne, and (5s) for H
     • S. Huzinaga, J. Chem. Phys. 42, 1293 (1965). [Huzianaga:65]
  2. (5s3p) contraction of (10s6p) set [(3s) contraction of (5s) set for H]
     • T. H. Dunning, J. Chem. Phys. 55, 716 (1971). [Dunning:71]
• Second Row (12s9p) contracted to (6s5p) for Na through Ar
  1. A. D. McLean and G. Chandler, J. Chem. Phys. 72, 5639 (1980). [McLean:80]
• Transition Metals Sc through Zn
  1. (14s9p5d) primitive set
     • A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
  2. (10s6p2d) contraction of (14s9p5d) primitive set
     • D. M. Hood, R. M. Pitzer, and H. F. Schaefer, J. Chem. Phys. 71, 705 (1979). HFS #193
  3. Diffuse d functions for augmented transition metal basis sets
     • P. J. Hay, J. Chem. Phys. 66, 4377 (1977).

QZ

• F. B. Van Duijneveldt, IBM J. Res. Dev., 945, Tables A2 and A34 (1971).

Correlation-consistent basis sets (cc-pVDZ, cc-pVTZ, cc-pVQZ)
Note that, for B through Ne, HFS does not recommend the use of the cc-pVDZ or cc-pVTZ basis sets. There are not enough primitive p Gaussian functions for these basis sets to be truly DZ or TZ, respectively.

• For Hydrogen and Boron through Neon
  1. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). [Dunning:89]
• Augmented correlation consistent basis sets for anion calculations ( aug-pVDZ, aug-pVTZ, aug-pVQZ) for Hydrogen and Boron through Neon
  1. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). [Kendall:92:augccpVXZ]
• cc-pVDZ,TZ,QZ for Aluminum through Argon including augmented sets
  1. D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993). [Woon:93]
• Correlation-consistent core-valence basis sets for boron through neon
  1. D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995). [Woon:95]

Atomic Natural Orbitals (ANO)

• J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987). [Almlof:87]

Diffuse functions

• T. J. Lee and H. F. Schaefer, J. Chem. Phys. 83, 1784 (1985). HFS #313

Multiple polarization function exponent determination scheme

• M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).

Systematic Studies to Determine Average Expected Accuracy for Given Combinations of Basis Sets and Theoretical Methods

• DZP/SCF and DZP/CISD for seven closed-shell molecules
  1. Y. Yamaguchi and H. F. Schaefer, J. Chem. Phys. 73, 2310 (1980). HFS #215 [Yamaguchi:80]
• DZP/SCF, DZP/CISD, and DZP/CCSD for ten closed-shell molecules
  1. B. H. Besler, G. E. Scuseria, A. C. Scheiner, and H. F. Schaefer, J. Chem. Phys. 89, 360 (1988). HFS #402
• DZP/SCF, DZP/CISD, DZP/CCSD, and DZP/CCSD(T) for ten closed-shell molecules
  1. J. R. Thomas, B. J. DeLeeuw, G. Vacek, H. F. Schaefer, J. Chem. Phys. 98, 1336 (1993). HFS #575 [Thomas:93:DZ]
• TZ2P/SCF, TZ(2df,2pd)/SCF, TZ2P/CISD, TZ(2df,2pd)/CISD, TZ2P/CCSD, TZ(2df,2pd)/CCSD, TZ2P/CCSD(T), TZ(2df,2pd)/CCSD(T) for ten closed-shell molecules
  1. J. R. Thomas, B. J. DeLeeuw, G. Vacek, T. D. Crawford, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 99, 403 (1993). HFS #603 [Thomas:93:TZ]
• cc-pVXZ (X=D,T,Q) HF, MP2-4, CISD, CCSD, CCSD(T) equilibrium geometries for 19 small closed-shell molecules
  1. T. Helgaker, J. Gauss, P. Jørgensen, and J. Olsen, J. Chem. Phys. 106, 6430-6440 (1997). [Helgaker:97:Geoms]

NONFUNCTIONAL YET INTERESTING CODE IN THE SCHAEFER GROUP

MCSCF second derivative

• M. R. Hoffmann, D. J. Fox, J. F. Gaw, Y. Osamura, Y. Yamaguchi, R. S. Grev, G. Fitzgerald, H. F. Schaefer, P. J. Knowles, and N. C. Handy, J. Chem. Phys. 80, 2660 (1984). HFS #283

CISD second derivative

• T. J. Lee, N. C. Handy, J. E. Rice, A. C. Scheiner, and H. F. Schaefer, J. Chem. Phys. 85, 3930 (1986). HFS #353

CCSD second derivative

• H. Kock, H. J. Aa. Jensen, P. Jørgensen, T. Helgaker, G. E. Scuseria, and H. F. Schaefer, J. Chem. Phys. 92, 4924 (1990). HFS #457