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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	35	Feb 12th 10:35 am Edoapra	Running NWChem
Constrain unit cell angle during optimization? Started By : Mdsimulationgroup	0	29	Feb 1st 4:52 am Mdsimulationgroup	Running NWChem
Planewave Band Calculation Density of States - what are the columns? Started By : Mdsimulationgroup	0	32	Jan 29th 11:22 am Mdsimulationgroup	Running NWChem
NWPW - Cutoff doubles during SCF Started By : Mdsimulationgroup	0	45	Jan 24th 5:46 am Mdsimulationgroup	Running NWChem
Planewave codes: Abinit vs NWChem? Started By : Mdsimulationgroup	0	52	Jan 22nd 7:05 am Mdsimulationgroup	General Topics
M06-L with Grimme DFT-D3 in NWPW? Started By : Mdsimulationgroup	0	33	Jan 18th 6:23 am Mdsimulationgroup	Running NWChem
M06-L with Grimme DFT-D3 in NWPW? Started By : Mdsimulationgroup	0	41	Jan 17th 1:45 pm Mdsimulationgroup	NWChem functionality
CCSD(T) Opt stops at Step 0 Started By : Mdsimulationgroup	1	81	Dec 18th 12:12 pm Mdsimulationgroup	Running NWChem
HF SCF Oscillating and Failling Started By : Mdsimulationgroup	1	57	Dec 18th 11:20 am Mdsimulationgroup	Running NWChem
TDDFT Error with "xc new m06-2x" Started By : Mdsimulationgroup	3	99	Dec 11th 9:58 am Edoapra	Running NWChem
Electronic Density - RT-TDDFT vs TDDFT Started By : Mdsimulationgroup	1	117	Dec 10th 5:39 am Mdsimulationgroup	General Topics
RT-TDDFT Molecular Orientation Started By : Mdsimulationgroup	1	72	Dec 7th 11:22 am Sean	Running NWChem
PSPW Car-Parrinello Recentering Starting Geometery Started By : Mdsimulationgroup	2	102	Nov 28th 5:36 am Mdsimulationgroup	Running NWChem
NWPW Lattice Units? Started By : Mdsimulationgroup	1	99	Nov 27th 10:37 am Sean	Running NWChem
PSPW Car-Parrinello Recentering Starting Geometery Started By : Mdsimulationgroup	0	74	Nov 22nd 4:09 pm Mdsimulationgroup	NWChem functionality
NWPW Lattice Units? Started By : Mdsimulationgroup	4	101	Nov 20th 12:31 pm Bylaska	NWChem functionality
CREOMSD(T) with 1000 basis functions - recommendations Started By : Mdsimulationgroup	1	159	Oct 2nd 7:28 pm Xiongyan21	Running NWChem
cam-b3lyp with Grimme DFT-D3 Started By : Mdsimulationgroup	1	223	Sep 4th 11:03 am Edoapra	Running NWChem
cam-b3lyp with Grimme's D3 dispersion Started By : Mdsimulationgroup	0	199	Sep 1st 1:08 pm Mdsimulationgroup	NWChem functionality

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