Henry F. Schaefer III
Henry F. Schaefer III
Professor of Chemistry, University of Georgia
Email verificata su uga.edu - Home page
Titolo
Citata da
Citata da
Anno
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
26172006
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
19252015
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
16091988
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
11521989
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
8841984
An introduction to coupled cluster theory for computational chemists
TD Crawford, HF Schaefer
Reviews in computational chemistry 14, 33-136, 2000
8222000
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
8042001
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
7981986
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
6692017
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
6561998
Direct use of the gradient for investigating molecular energy surfaces
P Pulay
Applications of electronic structure theory, 153-185, 1977
654*1977
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
5831988
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
5151988
The configuration interaction method: Advances in highly correlated approaches
CD Sherrill, HF Schaefer III
Advances in quantum chemistry 34, 143-269, 1999
4871999
A new dimension to quantum chemistry: analytic derivative methods in ab initio molecular electronic structure theory
Y Yamaguchi, HF Schaefer III, Y Osamura, JD Goddard
Oxford University Press, USA, 1994
4861994
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
4431987
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
4261986
Encyclopedia of computational chemistry
P von Ragu Schleyer, PR Schreiner, HF Schaefer III, WL Jorgensen, ...
3911998
The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results
GE Scuseria, AC Scheiner, TJ Lee, JE Rice, HF Schaefer III
The Journal of chemical physics 86 (5), 2881-2890, 1987
3871987
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
3831979
Il sistema al momento non pu eseguire l'operazione. Riprova pi tardi.
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