NWChem functionality

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Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1107 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
pressure in thermo calculations
Started By : Jbaltrus
0 1524 Jun 20th 10:14 pm
Jbaltrus
Plot atomic orbitals
Started By : Alessandro.chiesa
2 1670 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
Started By : Guest -
2 5384 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
Started By : Neil
2 2104 Jun 7th 12:03 am
Jhammond
OLYP method
Started By : Tkoeddermann
1 1539 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
Started By : WillEverett
0 1390 Jun 2nd 2:59 pm
WillEverett
BAND GAP
Started By : Alfcanova
0 1536 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
Started By : Ham Squad
3 2988 May 30th 12:39 pm
Bert
Electron-Transfer (ET) method added to PSPW
Started By : Quantiz
0 1323 May 29th 2:03 pm
Quantiz
Plane wave DFT- crystal optimizations
Started By : Amorendt
1 2341 May 29th 11:48 am
Bert
Geometry Optimization with COSMO
Started By : Shireham
8 3861 May 24th 11:54 am
Bert
tr_tddft and plotting
Started By : Heully
2 1350 May 23rd 2:58 am
Heully
hyperfine parameters in nwpw
Started By : Dave
1 1506 May 20th 4:20 pm
Niri
Off-diagonal Dipole Moment Elements betwen Excited States
Started By : DouDou
2 1655 May 9th 10:03 am
DouDou
Point-Charge--Freq
Started By : Shahabnaghavi
1 1562 May 7th 12:21 pm
Bert
Orbitals of a molecule enclosed by charged points
Started By : Futofuji
4 1787 Apr 30th 9:17 am
Bert
CASPT2 methode for nwchem
Started By : Tkoeddermann
1 2146 Apr 30th 9:10 am
Bert
COSMO surface and volume
Started By : EugeneP
0 2095 Apr 4th 5:31 am
EugeneP
extract localized orbitals
Started By : Lmentel
5 2687 Mar 21st 12:54 am
Boulange
DNTMC
Started By : Mef362
2 1761 Mar 8th 10:47 am
Mef362
DFT-D in nwchem
Started By : Strutynski.karol
3 2047 Mar 6th 6:52 am
Strutynski.karol
Bulk modulus.
Started By : Davis68
2 1891 Feb 1st 8:18 am
Davis68
ZORA/SOC/Spin_Orbit PSP?
Started By : Davis68
0 2010 Jan 31st 1:56 pm
Davis68
Contribution of one atom in specific MO
Started By : Maillard
10 2978 Jan 19th 6:52 pm
Afonari
Local Density of States in k-space?
Started By : Pecsabi
0 1631 Jan 10th 4:07 am
Pecsabi

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