<meta name="GENERATOR" content="OpenOffice.org 2.4  (Unix)">
        <style type="text/css">
        <!--
                @page { size: 8.5in 11in; margin: 0.79in }
                P { margin-bottom: 0.08in }
        -->
        </style>

<p style="margin-bottom: 0in;">Dear Molpro Users and Developers,</p>

<p style="margin-bottom: 0in;">Would you allow me to address to you
necessary questions:</p>

<ol><li><p style="margin-bottom: 0in;">I have calculated frequencies
        (numerically) as well as analytically by using routes on Version
        2008.1 linked 05 Sep 2008 (trial) at the level CAS(10,10)/cc-pVDZ</p>
</li></ol>

<p style="margin-bottom: 0in;"><span style="font-weight: bold;">First input:</span> <br></p><p style="margin-bottom: 0in;">geomtyp=xyz                
</p>
<p style="margin-bottom: 0in;">geometry={</p>
<p style="margin-bottom: 0in;"> 6</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;"> my molecule _xyz</p>
<p style="margin-bottom: 0in;">}      
</p>
<p style="margin-bottom: 0in;">basis=VdZ                 
</p>
<p style="margin-bottom: 0in;">{hf;wf,46,1,0,0}</p>
<p style="margin-bottom: 0in;">{multi;occ,28;closed,18;wf,46,1,0,0;cpmcscf,hess}</p>
<p style="margin-bottom: 0in;">{frequencies}                   !do 
</p>
<p style="margin-bottom: 0in;">---</p>

<p style="margin-bottom: 0in; font-weight: bold;">Second input:</p><p style="margin-bottom: 0in;">geomtyp=xyz                
</p>
<p style="margin-bottom: 0in;">geometry={</p>
<p style="margin-bottom: 0in;"> 6</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">my molecule _xyz</p>
<p style="margin-bottom: 0in;">}      
</p>
<p style="margin-bottom: 0in;">basis=VdZ                 
</p>
<p style="margin-bottom: 0in;">{hf;wf,46,1,0,0}</p>
<p style="margin-bottom: 0in;">{multi;occ,28;closed,18;wf,46,1,0,0}</p>
<p style="margin-bottom: 0in;">{frequencies;</p>
<p style="border-style: none none solid; border-color: -moz-use-text-color -moz-use-text-color rgb(0, 0, 0); border-width: medium medium 1px; padding: 0in 0in 0.03in; margin-bottom: 0in;">
print,low,img;}                   !do</p><br>and I have always observed only real
frequencies (which were slightly  different). But if I used Gaussian
(both 03 and 09) to calculate (numerically) frequencies I observed
only one imag. (~100i) frequency (I performed IRC and achieved both
valleys).
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">Why I got two different results? How
can I treat this situation?</p>

<ol start="2"><li><p style="margin-bottom: 0in;">In the Molpro manual states that
        analytical gradients are <span style="background: transparent none repeat scroll 0% 0%; -moz-background-clip: -moz-initial; -moz-background-origin: -moz-initial; -moz-background-inline-policy: -moz-initial;">available
        </span>for qcisd(t). I have tested simple input 
        </p>
</li></ol>
<p style="margin-bottom: 0in;">! $Revision: 2008.1 
</p>
<p style="margin-bottom: 0in;">***,h2o                   !A title</p>
<p style="margin-bottom: 0in;">memory,150,m</p>
<p style="margin-bottom: 0in;">r=2.5,theta=120</p>
<p style="margin-bottom: 0in;">geometry={o;</p>
<p style="margin-bottom: 0in;">          h1,O,r;</p>
<p style="margin-bottom: 0in;">          h2,O,r,H1,theta</p>
<p style="margin-bottom: 0in;">}      
</p>
<p style="margin-bottom: 0in;">basis=vdz               
</p>
<p style="margin-bottom: 0in;">rhf</p>
<p style="margin-bottom: 0in;">rqcisd(t)                  
</p>
<p style="margin-bottom: 0in;">optg</p>
<p style="margin-bottom: 0in;"><br>
</p>
<p style="margin-bottom: 0in;">but I have observed only messages about
numerical calculations of gradients</p>
<p style="margin-bottom: 0in;">Numerical gradient completed.
CPU-time:     0.75 sec, Elapsed:     2.50 sec</p>

<p style="margin-bottom: 0in;">What is wrong in my input? Are
analytical gradients available for geometry optimizations if qcisd(t)
method is used for calculation of energy?</p><br>Sincerely,<br>

<p style="margin-bottom: 0in;">PhD student Oleg B. Gadzhiev</p>

<p style="margin-bottom: 0in;">ps: I have downloaded molpro 5 days
ago.</p>
<br><br><br><br><br><br><br><br><br><br><br>