1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
An adaptive potential energy surface generation method using curvilinear valence coordinates
Rent:
Rent this article for
USD
10.1063/1.4724305
/content/aip/journal/jcp/136/22/10.1063/1.4724305
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4724305

Figures

Image of FIG. 1.
FIG. 1.

Four iterations (top to bottom) of sampling for the CCl stretch in HClCO up to 8000 cm−1. The left column shows the calculated points (round points), the fitted curve (line), and a rescaled (dashed line). The right column shows (line), the true error weighted by (dashed line), and the optimal position for the next point (point on x axis).

Image of FIG. 2.
FIG. 2.

The average vibrational energy deviation to the reference PES for various error thresholds ε cut (see text). Crosses with dotted line and diamonds with continuous line represent AGAPES runs for HNO PES generation using the true error to the reference PES and the error estimate , respectively, for the point placement scheme.

Image of FIG. 3.
FIG. 3.

The same as in Fig. 2 this time with the number of points suggested by AGAPES at each run on the x axis.

Image of FIG. 4.
FIG. 4.

The left column of each interval count the number of terms N suggested by our method normalised by N 4, the number of terms suggested by the standard 4th order scheme over remoteness intervals for Formaldoxime. The right column shows a corrected version, where all correlation terms which came out to be insignificant after the calculation are not counted in N. For the definition of the remoteness R of a coordinate combination and insignificance see Sec. IV.

Tables

Generic image for table
Table I.

Convergence to the reference PES for HNO. Number of used points #P and average error to vibrational levels of the reference PES (in cm−1) found by employing threshold ε cut (cm−1) determined by different methods (see text).

Generic image for table
Table II.

Average error to vibrational levels of the respective reference PES and number of points #P suggested by our method employing the convergence threshold ε cut for the vibrational levels in the subspaces up to E max . The in brackets denote the error to the PES one line above. The P values in brackets indicate the #P of a 4th order standard approach. All energies in cm−1.

Loading

Article metrics loading...

/content/aip/journal/jcp/136/22/10.1063/1.4724305
2012-06-11
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An adaptive potential energy surface generation method using curvilinear valence coordinates
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4724305
10.1063/1.4724305
SEARCH_EXPAND_ITEM