Name
Title | ||
|---|---|---|
A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces |
Abstract | ||
|---|---|---|
We present a method for the location and optimization of an intersection energy point between two potential energy surfaces. The procedure directly optimizes the excited state energy using a quasi-Newton-Raphson method coupled with a restricted step algorithm. A linear transformation is also used for the solution of the quasi-Newton-Raphson equations. The efficiency of the algorithm is analyzed and demonstrated in some examples. (C) 1997 by John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1997 | 10.1002/(SICI)1096-987X(199706)18:8<992::AID-JCC3>3.0.CO;2-L | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
location of funnels,conical intersections,crossing points,reduced-quasi-Newton-Raphson method,restricted step algorithm | Mathematical optimization,Potential energy,Mathematics,Newton's method | Journal |
Volume | Issue | ISSN |
18 | 8 | 0192-8651 |
Citations | PageRank | References |
4 | 3.08 | 3 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Josep Maria Anglada | 1 | 21 | 6.69 |
| Josep Maria Bofill | 2 | 41 | 12.65 |