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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
0 446 Jun 20th 1:34 pm
Nwchemy
General Topics
For more than 300 electron: fixing electrons in MO
Started By : Nwchemy
2 976 Sep 23rd 8:31 am
Vladimir
General Topics
Dispersion with pbe96
Started By : Nwchemy
0 1812 Jan 8th 9:34 am
Nwchemy
General Topics
Convergence issue with smear tag
Started By : Nwchemy
7 2218 Dec 23rd 10:17 am
Edoapra
General Topics
atomic C does not converge with nolevelshifting
Started By : Nwchemy
3 1428 Dec 10th 11:31 am
Edoapra
General Topics
test
Started By : Nwchemy
0 777 Nov 17th 7:54 am
Nwchemy
General Topics
changing rsolv in cosmo does not change solvation energy at all
Started By : Nwchemy
0 896 Nov 11th 2:04 pm
Nwchemy
General Topics
Temperature of water in cosmo calculation
Started By : Nwchemy
0 725 Nov 11th 8:02 am
Nwchemy
General Topics
single point dft energy calculation gives different energies with and without noscf tag
Started By : Nwchemy
2 1263 Nov 7th 8:36 pm
Nwchemy
General Topics
diis alternative?
Started By : Nwchemy
0 1006 Nov 1st 5:35 pm
Nwchemy
General Topics
diis stops after 100 scf runs
Started By : Nwchemy
0 844 Nov 1st 5:15 pm
Nwchemy
General Topics

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