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<tt>Molpro apparently has a bug in its finite-difference frequency code.
The Molpro 2000.1 manual lists the following example in which the input
file h2o_freqdft.com produces an output file h2o_freqdft.out.</tt>
<p><tt>"h2o_freqdft.com":</tt>
<p><tt>geometry={O;
!Z-matrix for water</tt>
<br><tt> H1,O,R;</tt>
<br><tt> H2,O,R,H1,THETA}</tt>
<br><tt>R=0.96 Ang
!start bond distance</tt>
<br><tt>Theta=104
!start bond angle</tt>
<br><tt>basis=6-31g**
!Pople basis set</tt>
<br><tt>functional=b3lyp
!define fucntional (optional, b3lyp is default)</tt>
<br><tt>freqdft
!run frequency calculation</tt>
<p><tt>frequencies from "h2o_freqdft.out"</tt>
<p><tt> Imaginary Vibration Wavenumber</tt>
<br><tt> Nr
[1/cm]</tt>
<br><tt> 1
62.30</tt>
<br><tt> 2
62.30</tt>
<br><tt> 3
23.57</tt>
<p><tt> Low Vibration Wavenumber</tt>
<br><tt> Nr
[1/cm]</tt>
<br><tt> 1
1.60</tt>
<p><tt> Vibration
Wavenumber</tt>
<br><tt> Nr
[1/cm]</tt>
<br><tt> 1
1052.45</tt>
<br><tt> 2
1660.40</tt>
<br><tt> 3
2322.20</tt>
<br><tt> 4
2964.69</tt>
<br><tt> 5
3794.43</tt>
<br>
<p><tt>"freqdft" is evidently a macro that first optimizes H2O (gradmax
= 2.6e-4 au) and computes frequencies at the optimized geometry.
The program appears to have a bug because it gives 5 frequencies.
In addition, it does not project out translations and rotations.
Also, where is "freqdft" documented?</tt><tt></tt>
<p><tt>Thanks,</tt>
<br><tt>Charles Doubleday</tt></html>