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Anna Croft
Posted on Monday, October 31, 2005 - 7:52 am:   

I am having troubles getting Webmo (MacOSX) to recognise NWChem (version 4.7) - I originally had 4.6 installed, and this wouldn't run properly, so I have recently upgraded to 4.7. On trying to get it to recognise where I had originally put it (/home/nwchem, as specified in the install docs), it rejected the changes in webmo interface manage: "Cannot locate NWconfig file"
(version: 4.7, directory: /home/nwchem, config file: /home/nwchem/etc/default.nwchem). I have also moved the whole installation (generating a new default.nwchem and ln -s this to /usr/local/nwchem/data/default.nwchem), with the same error. Any suggestions? Something I've missed?
schmidt
Posted on Monday, October 31, 2005 - 11:58 am:   

Current (with v6.0.002) this file cannot be a symbolic link. If you want to hand edit the nwchem.int file in the WebMO cgi-bin/interfaces directory, you can force it to use a link. Otherwise the error checking prevents this.
indu kaul
Unregistered guest
Posted on Tuesday, November 02, 2010 - 12:37 am:   

I have ran the BSSE calculation for water-ammonia cluster in NWCHem as well as in Gaussian03 in m052x/6-31g.
In NWChem
BSSE Error= 0.001774669
Corrected energy = -132.89948836
In Gaussian
BSSE energy = 0.00165022
Corrected energy = -132.89804157


My concern is that the corrected energies values differ by a value of 3KJ/Mol(0.9kcal/mol) whereas the BSSE errors differ by 0.32kJ/mol(0.077kcal/mol).
So what is the reason for huge difference in corrected energies ..!!.
Moreover I have ran the BSSE Calculation in NWchem and Gaussian03 with HF method also.There i have found the results quite similar in Gaussian and NWChem.
application/octet-streaminput file in gaussian
waterammoniabsse-gaussian1 (0.5 k)
application/octet-streaminput file in NWChem
waterammoniabsse-NWChem1 (0.9 k)
application/octet-streaminput file in gaussian2
waterammoniabsse-gaussian2 (0.5 k)
application/octet-streaminput file in NWChem2
waterammoniabsse-NWChem2 (0.9 k)

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