NWChem functionality

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Announcement's Replies Views Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
Started By : Edoapra 		0 1698 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra 		0 13611 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Cartesian gaussian funcations and pure spherical harmonics
Started By : Wl 		1 3132 Jul 22nd 10:57 am
Edoapra
overlap matrix of atomic orbitals
Started By : Alexx 		7 5729 Jul 12th 2:34 pm
Alexx
extracting MOs from .movecs file
Started By : Wl 		1 4168 Jul 8th 9:04 am
Wl
TDDFT plots
Started By : Himadride 		5 3757 Jun 26th 4:03 pm
Himadride
Large numbers of bqs problem
Started By : MHermes 		2 1845 Jun 26th 3:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
Started By : Vladimir 		0 1818 Jun 21st 7:12 pm
Vladimir
pressure in thermo calculations
Started By : Jbaltrus 		0 1976 Jun 20th 10:14 pm
Jbaltrus
Plot atomic orbitals
Started By : Alessandro.chiesa 		2 2286 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
Started By : Guest - 		2 6513 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
Started By : Neil 		2 2582 Jun 7th 12:03 am
Jhammond
OLYP method
Started By : Tkoeddermann 		1 2017 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
Started By : WillEverett 		0 1742 Jun 2nd 2:59 pm
WillEverett
BAND GAP
Started By : Alfcanova 		0 1914 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
Started By : Ham Squad 		3 3687 May 30th 12:39 pm
Bert
Electron-Transfer (ET) method added to PSPW
Started By : Quantiz 		0 1795 May 29th 2:03 pm
Quantiz
Plane wave DFT- crystal optimizations
Started By : Amorendt 		1 2823 May 29th 11:48 am
Bert
Geometry Optimization with COSMO
Started By : Shireham 		8 4579 May 24th 11:54 am
Bert
tr_tddft and plotting
Started By : Heully 		2 1737 May 23rd 2:58 am
Heully
hyperfine parameters in nwpw
Started By : Dave 		1 1819 May 20th 4:20 pm
Niri
Off-diagonal Dipole Moment Elements betwen Excited States
Started By : DouDou 		2 2037 May 9th 10:03 am
DouDou
Point-Charge--Freq
Started By : Shahabnaghavi 		1 1889 May 7th 12:21 pm
Bert
Orbitals of a molecule enclosed by charged points
Started By : Futofuji 		4 2360 Apr 30th 9:17 am
Bert
CASPT2 methode for nwchem
Started By : Tkoeddermann 		1 2590 Apr 30th 9:10 am
Bert
COSMO surface and volume
Started By : EugeneP 		0 2650 Apr 4th 5:31 am
EugeneP
extract localized orbitals
Started By : Lmentel 		5 3345 Mar 21st 12:54 am
Boulange

Forum >> NWChem's corner >> NWChem functionality
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