NWChem functionality

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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 4647 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6730 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
pressure in thermo calculations
Started By : Jbaltrus
0 1813 Jun 20th 9:14 pm
Jbaltrus
Plot atomic orbitals
Started By : Alessandro.chiesa
2 2041 Jun 7th 12:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
Started By : Guest -
2 6145 Jun 6th 11:08 pm
Jhammond
A question about MP2 energy gradient
Started By : Neil
2 2438 Jun 6th 11:03 pm
Jhammond
OLYP method
Started By : Tkoeddermann
1 1881 Jun 3rd 5:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
Started By : WillEverett
0 1631 Jun 2nd 1:59 pm
WillEverett
BAND GAP
Started By : Alfcanova
0 1778 Jun 2nd 12:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
Started By : Ham Squad
3 3445 May 30th 11:39 am
Bert
Electron-Transfer (ET) method added to PSPW
Started By : Quantiz
0 1640 May 29th 1:03 pm
Quantiz
Plane wave DFT- crystal optimizations
Started By : Amorendt
1 2666 May 29th 10:48 am
Bert
Geometry Optimization with COSMO
Started By : Shireham
8 4325 May 24th 10:54 am
Bert
tr_tddft and plotting
Started By : Heully
2 1590 May 23rd 1:58 am
Heully
hyperfine parameters in nwpw
Started By : Dave
1 1701 May 20th 3:20 pm
Niri
Off-diagonal Dipole Moment Elements betwen Excited States
Started By : DouDou
2 1886 May 9th 9:03 am
DouDou
Point-Charge--Freq
Started By : Shahabnaghavi
1 1764 May 7th 11:21 am
Bert
Orbitals of a molecule enclosed by charged points
Started By : Futofuji
4 2149 Apr 30th 8:17 am
Bert
CASPT2 methode for nwchem
Started By : Tkoeddermann
1 2443 Apr 30th 8:10 am
Bert
COSMO surface and volume
Started By : EugeneP
0 2472 Apr 4th 4:31 am
EugeneP
extract localized orbitals
Started By : Lmentel
5 3139 Mar 20th 11:54 pm
Boulange
DNTMC
Started By : Mef362
2 1973 Mar 8th 9:47 am
Mef362
DFT-D in nwchem
Started By : Strutynski.karol
3 2276 Mar 6th 5:52 am
Strutynski.karol
Bulk modulus.
Started By : Davis68
2 2103 Feb 1st 7:18 am
Davis68
ZORA/SOC/Spin_Orbit PSP?
Started By : Davis68
0 2231 Jan 31st 12:56 pm
Davis68
Contribution of one atom in specific MO
Started By : Maillard
10 3291 Jan 19th 5:52 pm
Afonari
Local Density of States in k-space?
Started By : Pecsabi
0 1904 Jan 10th 3:07 am
Pecsabi

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