NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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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

Forum >> NWChem's corner >> NWChem functionality
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