NWChem functionality

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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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Cartesian gaussian functions used in NWChem
1 2101 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
1 3275 Jul 22nd 11:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
1 3143 Jul 22nd 10:57 am
Edoapra
overlap matrix of atomic orbitals
7 5742 Jul 12th 2:34 pm
Alexx
extracting MOs from .movecs file
1 4181 Jul 8th 9:04 am
Wl
TDDFT plots
5 3771 Jun 26th 4:03 pm
Himadride
Large numbers of bqs problem
2 1859 Jun 26th 3:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
0 1831 Jun 21st 7:12 pm
Vladimir
pressure in thermo calculations
0 1990 Jun 20th 10:14 pm
Jbaltrus
Plot atomic orbitals
2 2299 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
2 6526 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
2 2595 Jun 7th 12:03 am
Jhammond
OLYP method
1 2030 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
0 1755 Jun 2nd 2:59 pm
WillEverett
BAND GAP
0 1928 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
3 3700 May 30th 12:39 pm
Bert
Electron-Transfer (ET) method added to PSPW
0 1810 May 29th 2:03 pm
Quantiz
Plane wave DFT- crystal optimizations
1 2836 May 29th 11:48 am
Bert
Geometry Optimization with COSMO
8 4591 May 24th 11:54 am
Bert
tr_tddft and plotting
2 1750 May 23rd 2:58 am
Heully
hyperfine parameters in nwpw
1 1832 May 20th 4:20 pm
Niri
Off-diagonal Dipole Moment Elements betwen Excited States
2 2050 May 9th 10:03 am
DouDou
Point-Charge--Freq
1 1902 May 7th 12:21 pm
Bert
Orbitals of a molecule enclosed by charged points
4 2374 Apr 30th 9:17 am
Bert
CASPT2 methode for nwchem
1 2603 Apr 30th 9:10 am
Bert
COSMO surface and volume
0 2663 Apr 4th 5:31 am
EugeneP

Forum >> NWChem's corner >> NWChem functionality
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