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Roger Amos
Roger Amos
Verified email at anu.edu.au
Title
Cited by
Cited by
Year
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
DJ Tozer, RD Amos, NC Handy, BO Roos, L Serrano-Andres
Molecular physics 97 (7), 859-868, 1999
6481999
MOLPRO, version 2010.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2010
579*2010
CADPAC: the Cambridge analytic derivatives package
RD Amos, JE Rice
Cambridge, UK, 1987
4051987
Geometric derivatives of excitation energies using SCF and DFT
C Van Caillie, RD Amos
Chemical physics letters 308 (3-4), 249-255, 1999
3991999
Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals
C Van Caillie, RD Amos
Chemical Physics Letters 317 (1-2), 159-164, 2000
3912000
MOLPRO, version 2012.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2012
3862012
Density functional theory for charge transfer: The nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations
ZL Cai, MJ Crossley, JR Reimers, R Kobayashi, RD Amos
The Journal of Physical Chemistry B 110 (31), 15624-15632, 2006
3232006
The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule
JE Rice, RD Amos, NC Handy, TJ Lee, HF Schaefer III
The Journal of chemical physics 85 (2), 963-968, 1986
3231986
Restricted Møller—Plesset theory for open-shell molecules
PJ Knowles, JS Andrews, RD Amos, NC Handy, JA Pople
Chemical physics letters 186 (2-3), 130-136, 1991
3131991
Study of methane, acetylene, ethene, and benzene using Kohn-Sham theory
NC Handy, CW Murray, RD Amos
The Journal of Physical Chemistry 97 (17), 4392-4396, 1993
3071993
Calculation of polarizability derivatives using analytic gradient methods
RD Amos
Chemical physics letters 124 (4), 376-381, 1986
3061986
The harmonic frequencies of benzene
NC Handy, PE Maslen, RD Amos, JS Andrews, CW Murray, GJ Laming
Chemical physics letters 197 (4-5), 506-515, 1992
3001992
The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex
R Kobayashi, RD Amos
Chemical physics letters 420 (1-3), 106-109, 2006
2832006
MOLPRO, version 2006.1, a package of ab initio programs
HJ Werner, PJ Knowles, R Lindh, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2006
2662006
MOLPRO, a package of ab initio programs designed by H
RD Amos, A Bernhardsson, A Berning, P Celani, DL Cooper, ...
J. Werner and PJ Knowles, version 2002, 2002
2642002
The elimination of singularities in derivative calculations
NC Handy, RD Amos, JF Gaw, JE Rice, ED Simandiras
Chemical physics letters 120 (2), 151-158, 1985
2511985
MOLPRO, version 2015.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
University of Cardiff Chemistry Consultants (UC3): Cardiff, Wales, UK, 2015
2452015
On the necessity of f basis functions for bending frequencies
ED Simandiras, JE Rice, TJ Lee, RD Amos, NC Handy
The Journal of chemical physics 88 (5), 3187-3195, 1988
2121988
CADPAC: The Cambridge analytic derivatives package, issue 4.0
RD Amos, JE Rice
Cambridge, UK, 1987
1991987
Electric and magnetic properties of CO, HF, HCI, and CH3F
RD Amos
Chemical Physics Letters 87 (1), 23-26, 1982
1961982
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