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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Thread Title	Replies	Views	Last Action
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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