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Displaying 19 results for: Mdsimulationgroup Topics
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Thread Title Replies Views Last Action Forum
Projecting small basis with ECP?
Started By : Mdsimulationgroup
3 197 Feb 12th 11:35 am
Edoapra
Running NWChem
Constrain unit cell angle during optimization?
Started By : Mdsimulationgroup
0 162 Feb 1st 5:52 am
Mdsimulationgroup
Running NWChem
Planewave Band Calculation Density of States - what are the columns?
Started By : Mdsimulationgroup
0 151 Jan 29th 12:22 pm
Mdsimulationgroup
Running NWChem
NWPW - Cutoff doubles during SCF
Started By : Mdsimulationgroup
0 182 Jan 24th 6:46 am
Mdsimulationgroup
Running NWChem
Planewave codes: Abinit vs NWChem?
Started By : Mdsimulationgroup
0 256 Jan 22nd 8:05 am
Mdsimulationgroup
General Topics
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 137 Jan 18th 7:23 am
Mdsimulationgroup
Running NWChem
M06-L with Grimme DFT-D3 in NWPW?
Started By : Mdsimulationgroup
0 239 Jan 17th 2:45 pm
Mdsimulationgroup
NWChem functionality
CCSD(T) Opt stops at Step 0
Started By : Mdsimulationgroup
1 204 Dec 18th 1:12 pm
Mdsimulationgroup
Running NWChem
HF SCF Oscillating and Failling
Started By : Mdsimulationgroup
1 164 Dec 18th 12:20 pm
Mdsimulationgroup
Running NWChem
TDDFT Error with "xc new m06-2x"
Started By : Mdsimulationgroup
3 268 Dec 11th 10:58 am
Edoapra
Running NWChem
Electronic Density - RT-TDDFT vs TDDFT
Started By : Mdsimulationgroup
1 348 Dec 10th 6:39 am
Mdsimulationgroup
General Topics
RT-TDDFT Molecular Orientation
Started By : Mdsimulationgroup
1 219 Dec 7th 12:22 pm
Sean
Running NWChem
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
2 277 Nov 28th 6:36 am
Mdsimulationgroup
Running NWChem
NWPW Lattice Units?
Started By : Mdsimulationgroup
1 266 Nov 27th 11:37 am
Sean
Running NWChem
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
0 240 Nov 22nd 5:09 pm
Mdsimulationgroup
NWChem functionality
NWPW Lattice Units?
Started By : Mdsimulationgroup
4 280 Nov 20th 1:31 pm
Bylaska
NWChem functionality
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 317 Oct 2nd 8:28 pm
Xiongyan21
Running NWChem
cam-b3lyp with Grimme DFT-D3
Started By : Mdsimulationgroup
1 381 Sep 4th 12:03 pm
Edoapra
Running NWChem
cam-b3lyp with Grimme's D3 dispersion
Started By : Mdsimulationgroup
0 410 Sep 1st 2:08 pm
Mdsimulationgroup
NWChem functionality

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