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Dear Molpro Users,<br><br>I've been using the "put" command to punch the molecular orbital information of some simple systems;. This is, to my knowledge, the standard approach to retrieve such information in MOLPRO. However, the procedure fails silently in some unexpected situations. For example, given the next input file:<br><br>*** interaction density run<br>memory,300,M<br>cartesian<br>geomtyp=xyz<br>angstrom<br>geometry={<br> C1 0.0850716634 -0.0056524946 -0.0006423500<br> C2 1.3172885210 0.0062214284 0.0286856810<br> H3 2.3904596130 0.0168296904 0.0554807228<br> Br4 -1.7242173224 -0.0244715146 -0.0448586256<br>}<br>basis={<br> default=aug-cc-pvdz<br>}<br>hf <br>put , molden , ethyne.molden<br>---<br><br>, the resulting molden file contains some corrupted orbital coefficients in the [MO] block. Such corruptions take the form:<br><br> Ene= 0.4920<br>
Spin= Alpha<br>
Occup= 0.000000<br>
1 0.05344262754<br>
2 0.45467376394<br>
3 ***************<br>
4 -2.89683087698<br><br><br>Does anyone know why the "put" command seems to fail, or any solution/alternative to this problem?<br><br>Thanks in advance<br><br>Rodrigo Chávez<br> </div></body>
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