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March 31, 2020

WebMO 15 + NWchem 6.3 + uv-vis Log Out | Topics | Search
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Author Message
Bob Kematick
Unregistered guest
Posted on Monday, March 30, 2015 - 5:56 am:   

I recently installed WebMO 15.0.003p on an Ubuntu 14.04 server, along with the NWchem version that is available from the Ubuntu sources.

It looks to me like parse_nwchem.cgi needs to be modified slightly to fetch uv-vis excited states and oscillator strengths from NWchem 6.3 output, and I believe I have made appropriate changes. I wonder if this is needed for all 6.x NWchem versions, and if anybody else stumbled onto this yet?
Bob Kematick
Unregistered guest
Posted on Monday, March 30, 2015 - 8:14 am:   

Following up on my own post ...

uv-vis calculation on ethylene and comparing nwchem 6.3 raw output to nwchem 5.11 raw output from demo server

parse_nwchem.cgi excited state routine scans forward from "TDDFT Information" for a line that starts with "Root"

for nwchem 5.11 the line that starts with "Root" has eV at the end enclosed in () but for nwchem 6.3 eV not in ()

For nwchem 5.11, oscillator strength is 3 lines down from "Root", but is 5 lines down for nwchem 6.3

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