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Dr. Knowles<br><br>Thanks for the quick response. Could you, by chance, point out the source files I should be looking at while trying to fix this bug? Thanks in advance.<br><br>Rodrigo<br><br><div><div id="SkyDrivePlaceholder"></div>> CC: molpro-user@molpro.net<br>> From: KnowlesPJ@Cardiff.ac.uk<br>> Subject: Re: [molpro-user] Unexpected orbital corruption through the "put" command<br>> Date: Tue, 31 Jan 2012 07:44:07 +0000<br>> To: crystalinflame@hotmail.com<br>> <br>> Thanks for reporting this format overflow bug, which will be fixed as soon as practicable.<br>> Peter<br>> On 31 Jan 2012, at 00:23, ro cha wrote:<br>> <br>> > 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>> > _______________________________________________<br>> > Molpro-user mailing list<br>> > Molpro-user@molpro.net<br>> > http://www.molpro.net/mailman/listinfo/molpro-user<br>> <br>> --<br>> Prof. Peter J. Knowles <br>> School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK<br>> Email KnowlesPJ@Cardiff.ac.uk <br>> WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html<br>> Secretary: Alison Thompson, ThompsonAF@Cardiff.ac.uk Telephone +44 29 208 74805<br>> <br>> <br>> <br>> <br></div> </div></body>
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