NWChem functionality

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Announcement's Replies Views Last Action
Locked Sticky: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 1013 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13319 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Roothaan equation (F*C = S*C*E)
Started By : Alexx
1 3236 Jul 22nd 11:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
Started By : Wl
1 3100 Jul 22nd 10:57 am
Edoapra
overlap matrix of atomic orbitals
Started By : Alexx
7 5688 Jul 12th 2:34 pm
Alexx
extracting MOs from .movecs file
Started By : Wl
1 4137 Jul 8th 9:04 am
Wl
TDDFT plots
Started By : Himadride
5 3727 Jun 26th 4:03 pm
Himadride
Large numbers of bqs problem
Started By : MHermes
2 1833 Jun 26th 3:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
Started By : Vladimir
0 1804 Jun 21st 7:12 pm
Vladimir
pressure in thermo calculations
Started By : Jbaltrus
0 1955 Jun 20th 10:14 pm
Jbaltrus
Plot atomic orbitals
Started By : Alessandro.chiesa
2 2256 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
Started By : Guest -
2 6465 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
Started By : Neil
2 2566 Jun 7th 12:03 am
Jhammond
OLYP method
Started By : Tkoeddermann
1 1993 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
Started By : WillEverett
0 1723 Jun 2nd 2:59 pm
WillEverett
BAND GAP
Started By : Alfcanova
0 1897 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
Started By : Ham Squad
3 3650 May 30th 12:39 pm
Bert
Electron-Transfer (ET) method added to PSPW
Started By : Quantiz
0 1758 May 29th 2:03 pm
Quantiz
Plane wave DFT- crystal optimizations
Started By : Amorendt
1 2805 May 29th 11:48 am
Bert
Geometry Optimization with COSMO
Started By : Shireham
8 4546 May 24th 11:54 am
Bert
tr_tddft and plotting
Started By : Heully
2 1709 May 23rd 2:58 am
Heully
hyperfine parameters in nwpw
Started By : Dave
1 1801 May 20th 4:20 pm
Niri
Off-diagonal Dipole Moment Elements betwen Excited States
Started By : DouDou
2 2014 May 9th 10:03 am
DouDou
Point-Charge--Freq
Started By : Shahabnaghavi
1 1864 May 7th 12:21 pm
Bert
Orbitals of a molecule enclosed by charged points
Started By : Futofuji
4 2331 Apr 30th 9:17 am
Bert
CASPT2 methode for nwchem
Started By : Tkoeddermann
1 2569 Apr 30th 9:10 am
Bert
COSMO surface and volume
Started By : EugeneP
0 2633 Apr 4th 5:31 am
EugeneP

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