Abstract
We describe a computer program for ab initio quantum mechanical calculations of atomic and molecular wavefunctions and energies. Capabilities for the calculation of energy gradients and second derivatives with respect to nuclear coordinates are provided for several types of wavefunctions. Calculations of many molecular properties based on the electron density are possible. The program contains automated algorithms for the determination of equilibrium structures, saddle points, reaction pathways, vibrational spectra including infrared and Raman intensities. We illustrate the capabilities of the program by highlighting research problems recently investigated with the present program.
| Original language | English |
|---|---|
| Pages (from-to) | 415-425 |
| Number of pages | 11 |
| Journal | Computer Physics Communications |
| Volume | 52 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 1989 |
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ASJC Scopus subject areas
- Computer Science Applications
- Physics and Astronomy(all)
Cite this
The general atomic and molecular electronic structure system hondo : Version 7.0. / Dupuis, Michel; Watts, J. D.; Villar, H. O.; Hurst, G. J B.
In: Computer Physics Communications, Vol. 52, No. 3, 1989, p. 415-425.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - The general atomic and molecular electronic structure system hondo
T2 - Version 7.0
AU - Dupuis, Michel
AU - Watts, J. D.
AU - Villar, H. O.
AU - Hurst, G. J B
PY - 1989
Y1 - 1989
N2 - We describe a computer program for ab initio quantum mechanical calculations of atomic and molecular wavefunctions and energies. Capabilities for the calculation of energy gradients and second derivatives with respect to nuclear coordinates are provided for several types of wavefunctions. Calculations of many molecular properties based on the electron density are possible. The program contains automated algorithms for the determination of equilibrium structures, saddle points, reaction pathways, vibrational spectra including infrared and Raman intensities. We illustrate the capabilities of the program by highlighting research problems recently investigated with the present program.
AB - We describe a computer program for ab initio quantum mechanical calculations of atomic and molecular wavefunctions and energies. Capabilities for the calculation of energy gradients and second derivatives with respect to nuclear coordinates are provided for several types of wavefunctions. Calculations of many molecular properties based on the electron density are possible. The program contains automated algorithms for the determination of equilibrium structures, saddle points, reaction pathways, vibrational spectra including infrared and Raman intensities. We illustrate the capabilities of the program by highlighting research problems recently investigated with the present program.
UR - http://www.scopus.com/inward/record.url?scp=45149143338&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=45149143338&partnerID=8YFLogxK
U2 - 10.1016/0010-4655(89)90116-1
DO - 10.1016/0010-4655(89)90116-1
M3 - Article
AN - SCOPUS:45149143338
VL - 52
SP - 415
EP - 425
JO - Computer Physics Communications
JF - Computer Physics Communications
SN - 0010-4655
IS - 3
ER -