Henry F. Schaefer III
Henry F. Schaefer III
Professor of Chemistry, University of Georgia
Verified email at uga.edu - Homepage
TitleCited byYear
Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
24532006
An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations
GE Scuseria, CL Janssen, HF Schaefer Iii
The Journal of Chemical Physics 89 (12), 7382-7387, 1988
15271988
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
13932015
Encyclopedia of computational chemistry
P von Ragué Schleyer
12131998
Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?
GE Scuseria, HF Schaefer III
The Journal of Chemical Physics 90 (7), 3700-3703, 1989
10841989
On the evaluation of analytic energy derivatives for correlated wave functions
NC Handy, HF Schaefer III
The Journal of chemical physics 81 (11), 5031-5033, 1984
8471984
Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H, and (NH3)2
MJ Frisch, JE Del Bene, JS Binkley, HF Schaefer III
The Journal of Chemical Physics 84 (4), 2279-2289, 1986
7941986
Raman scattering study of double-wall carbon nanotubes derived from the chains of fullerenes in single-wall carbon nanotubes
S Bandow, M Takizawa, K Hirahara, M Yudasaka, S Iijima
Chemical Physics Letters 337 (1-3), 48-54, 2001
7892001
An introduction to coupled cluster theory for computational chemists
TD Crawford, HF Schaefer
Reviews in computational chemistry 14, 33-136, 2000
7702000
Direct use of the gradient for investigating molecular energy surfaces
P Pulay
Applications of electronic structure theory, 153-185, 1977
668*1977
In pursuit of the ab initio limit for conformational energy prototypes
AG Csaszar, WD Allen, HF Schaefer III
The Journal of chemical physics 108 (23), 9751-9764, 1998
6231998
A new implementation of the full CCSDT model for molecular electronic structure
GE Scuseria, HF Schaefer III
Chemical physics letters 152 (4-5), 382-386, 1988
5841988
A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules
DA Clabo Jr, WD Allen, RB Remington, Y Yamaguchi, HF Schaefer III
Chemical physics 123 (2), 187-239, 1988
4971988
A new dimension to quantum chemistry: analytic derivative methods in ab initio molecular electronic structure theory
Y Yamaguchi
Oxford University Press, USA, 1994
4701994
The configuration interaction method: Advances in highly correlated approaches
CD Sherrill, HF Schaefer III
Advances in quantum chemistry 34, 143-269, 1999
4261999
Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application
AC Scheiner, GE Scuseria, JE Rice, TJ Lee, HF Schaefer III
The Journal of chemical physics 87 (9), 5361-5373, 1987
4261987
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH2 and other molecular effects
NC Handy, Y Yamaguchi, HF Schaefer III
The Journal of chemical physics 84 (8), 4481-4484, 1986
4011986
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
3922017
The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications
BR Brooks, HF Schaefer III
The Journal of Chemical Physics 70 (11), 5092-5106, 1979
3781979
Analytic gradients from correlated wave functions via the two‐particle density matrix and the unitary group approach
BR Brooks, WD Laidig, P Saxe, JD Goddard, Y Yamaguchi, ...
The Journal of Chemical Physics 72 (8), 4652-4653, 1980
3701980
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