NWChem functionality

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Forum >> NWChem's corner >> NWChem functionality

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1919	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1992	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5501	Oct 20th 4:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
overlap matrix of atomic orbitals Started By : Alexx	7	3773	Jul 12th 2:34 pm Alexx
extracting MOs from .movecs file Started By : Wl	1	2806	Jul 8th 9:04 am Wl
TDDFT plots Started By : Himadride	5	2695	Jun 26th 4:03 pm Himadride
Large numbers of bqs problem Started By : MHermes	2	1302	Jun 26th 3:55 pm MHermes
initial orbital guess for MCSCF in NEB calculation Started By : Vladimir	0	1257	Jun 21st 7:12 pm Vladimir
pressure in thermo calculations Started By : Jbaltrus	0	1262	Jun 20th 10:14 pm Jbaltrus
Plot atomic orbitals Started By : Alessandro.chiesa	2	1387	Jun 7th 1:31 am Alessandro.chiesa
Spherical vs cartesian basis sets Started By : Guest -	2	3963	Jun 7th 12:08 am Jhammond
A question about MP2 energy gradient Started By : Neil	2	1952	Jun 7th 12:03 am Jhammond
OLYP method Started By : Tkoeddermann	1	1277	Jun 3rd 6:08 pm Edoapra
Is there an RTDB call to get the coordinates from the input file? Started By : WillEverett	0	1096	Jun 2nd 2:59 pm WillEverett
BAND GAP Started By : Alfcanova	0	1290	Jun 2nd 1:38 pm Alfcanova
DFT-D3 (vdW 3) Question Started By : Ham Squad	3	2630	May 30th 12:39 pm Bert
Electron-Transfer (ET) method added to PSPW Started By : Quantiz	0	1149	May 29th 2:03 pm Quantiz
Plane wave DFT- crystal optimizations Started By : Amorendt	1	1954	May 29th 11:48 am Bert
Geometry Optimization with COSMO Started By : Shireham	8	3517	May 24th 11:54 am Bert
tr_tddft and plotting Started By : Heully	2	1133	May 23rd 2:58 am Heully
hyperfine parameters in nwpw Started By : Dave	1	1286	May 20th 4:20 pm Niri
Off-diagonal Dipole Moment Elements betwen Excited States Started By : DouDou	2	1451	May 9th 10:03 am DouDou
Point-Charge--Freq Started By : Shahabnaghavi	1	1358	May 7th 12:21 pm Bert
Orbitals of a molecule enclosed by charged points Started By : Futofuji	4	1599	Apr 30th 9:17 am Bert
CASPT2 methode for nwchem Started By : Tkoeddermann	1	1883	Apr 30th 9:10 am Bert
COSMO surface and volume Started By : EugeneP	0	1738	Apr 4th 5:31 am EugeneP
extract localized orbitals Started By : Lmentel	5	2273	Mar 21st 12:54 am Boulange
DNTMC Started By : Mef362	2	1438	Mar 8th 10:47 am Mef362

Forum >> NWChem's corner >> NWChem functionality

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