Re: [cclib-users] cclib-users Digest, Vol 34, Issue 1

[Yishen M. <mys...@gm...>]

Hi Ed,

Thanks for your reply! I checked out the source from svn and the parser works fine. I attached a patch for adding ZPE and fixing a typo ("enthaply" :-p ). I tested it on my computer. I will work on adding translational entropy, rotational entropy and etc. on my local repo.

Best,
Yishen Miao

PS: Also thanks for Adam's reply.

On May 14, 2012, at 12:11 , Edward Holland wrote:

> Hi Yishen,
> 
> Its only in a very recent patch we have added any support for thermochemistry data. Currently it only supports gaussian and only collects free energy, enthalpy, entropy and temperature, although it would be fairly easy to patch to also collect ZPE if people feel thats important.
> If you want to collect thermochem data you will need to checkout a development version from the SVN hosted on source forge.
> 
> Yours
> 
> Ed Holland
> 
> On 14 May 2012, at 13:04, ccl...@li... wrote:
> 
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>>   1. [Question] Finding Thermchemistry Data (Yishen Miao)
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>> From: Yishen Miao <mys...@gm...>
>> Subject: [cclib-users] [Question] Finding Thermchemistry Data
>> Date: 14 May 2012 08:39:52 GMT+01:00
>> To: ccl...@li...
>> 
>> 
>> Hello everyone,
>> 
>> I am trying to use cclib to parsing logs from Gaussian 09. However, after running mydata = myfile.parse() , I find I am not able to find thermchemistry data like zero-point energy from mydata's attributes. Could you please tell me how to find those data?
>> 
>> Thanks!
>> Yishen Miao
>> 
>> 
>> 
>> 
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