Quote: Nov 27th 4:33 pmi intend to use nwchem. i have two questions. will it run on a single machine (serial, not parallel)? does nwchem has the capability to constrain certain coordinates like angles avoiding the z-matrix style input? thanks
Answers are yes and yes. NWChem runs fine in serial. Yes, you do not have to input structures using the z-matrix. The code will generate internal coordinates which can be constrained.
Bert
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