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Displaying 11 results for: Nwchemy Topics

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Thread Title	Replies	Views	Last Action	Forum
Geometry optimization along one particular axis Started By : Nwchemy	0	379	Jun 20th 2:34 pm Nwchemy	General Topics
For more than 300 electron: fixing electrons in MO Started By : Nwchemy	2	893	Sep 23rd 9:31 am Vladimir	General Topics
Dispersion with pbe96 Started By : Nwchemy	0	1683	Jan 8th 10:34 am Nwchemy	General Topics
Convergence issue with smear tag Started By : Nwchemy	7	2131	Dec 23rd 11:17 am Edoapra	General Topics
atomic C does not converge with nolevelshifting Started By : Nwchemy	3	1358	Dec 10th 12:31 pm Edoapra	General Topics
test Started By : Nwchemy	0	726	Nov 17th 8:54 am Nwchemy	General Topics
changing rsolv in cosmo does not change solvation energy at all Started By : Nwchemy	0	841	Nov 11th 3:04 pm Nwchemy	General Topics
Temperature of water in cosmo calculation Started By : Nwchemy	0	678	Nov 11th 9:02 am Nwchemy	General Topics
single point dft energy calculation gives different energies with and without noscf tag Started By : Nwchemy	2	1179	Nov 7th 9:36 pm Nwchemy	General Topics
diis alternative? Started By : Nwchemy	0	957	Nov 1st 6:35 pm Nwchemy	General Topics
diis stops after 100 scf runs Started By : Nwchemy	0	799	Nov 1st 6:15 pm Nwchemy	General Topics

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