General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
DFT energy component under COSMO model
1 2016 Jul 22nd 3:53 pm
Edoapra
Molecular Orbital Components
1 1954 Jul 22nd 3:26 pm
Edoapra
Job Stopped
15 2746 Jul 21st 3:23 pm
Grad
more significant digits
2 2165 Jul 17th 6:47 pm
Jtravers
Problem with ubuntu and NWChem
4 2202 Jul 17th 6:10 pm
Hong420
Possible Bug in NWCHEM: TD-B97
6 3319 Jul 10th 9:11 am
Bert
CCSD iterations does not converge
11 6374 Jul 10th 9:08 am
Bert
Welcome...
3 2622 Jul 8th 2:34 pm
Niri
Looking for help on electron transfer using CDFT
2 2143 Jul 8th 2:28 pm
Mahbub03
Question about "DRIVER"
2 2078 Jul 8th 3:18 am
Hong420
Convergence Failure-B3LYP-D3 single point calculations for Transition Metal Complexes
4 6654 Jul 5th 7:34 am
Manu nwchem
Conformational Space Travel in NWCHEM
0 1664 Jul 4th 1:47 am
Chenwei
How to compute overlap between two wavefunctions in NWChem
3 3458 Jun 30th 7:13 am
Saba
Development snapshot June 17, 2013
0 1527 Jun 27th 4:26 pm
Mef362
comparison with other ab nitio modelling package
2 1921 Jun 26th 1:23 pm
Wl
Problem with the Vxc matrix
6 2044 Jun 21st 12:43 am
Boulange
SO-DFT calculations.
2 2700 Jun 20th 11:26 pm
Ssingh chem
Solvent help?
0 1416 Jun 20th 8:18 am
Bunnyslayerz
Difficulties with LC-BLYP functional in TD-DFT?
1 2750 Jun 18th 6:38 am
Niri
Preconditioned conjugate gradient SCF
4 3571 Jun 4th 5:27 pm
Niri
COSMO and UHF?
8 3393 Jun 3rd 12:31 pm
MSiebert
Frequency calculation for C70 fullerene crashing, do not understand error
3 2479 May 28th 9:15 am
Bert
Calculating delta G from frequency calculation.
4 4041 May 13th 3:46 pm
Beckmw
molecular orbitals conversion from .movecs to .txt
2 3055 May 13th 7:51 am
Wl
optimization in DFT-D3
3 4146 May 7th 12:13 pm
Bert
NWChem 7 to be released soon?
1 1847 May 6th 2:46 pm
Jean

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