NWChem functionality

Announcement's	Replies	Views	Last Action
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

Thread Title	Replies	Views	Last Action
pressure in thermo calculations	0	1992	Jun 20th 10:14 pm Jbaltrus
Plot atomic orbitals	2	2301	Jun 7th 1:31 am Alessandro.chiesa
Spherical vs cartesian basis sets	2	6528	Jun 7th 12:08 am Jhammond
A question about MP2 energy gradient	2	2597	Jun 7th 12:03 am Jhammond
OLYP method	1	2032	Jun 3rd 6:08 pm Edoapra
Is there an RTDB call to get the coordinates from the input file?	0	1757	Jun 2nd 2:59 pm WillEverett
BAND GAP	0	1930	Jun 2nd 1:38 pm Alfcanova
DFT-D3 (vdW 3) Question	3	3702	May 30th 12:39 pm Bert
Electron-Transfer (ET) method added to PSPW	0	1812	May 29th 2:03 pm Quantiz
Plane wave DFT- crystal optimizations	1	2838	May 29th 11:48 am Bert
Geometry Optimization with COSMO	8	4593	May 24th 11:54 am Bert
tr_tddft and plotting	2	1752	May 23rd 2:58 am Heully
hyperfine parameters in nwpw	1	1834	May 20th 4:20 pm Niri
Off-diagonal Dipole Moment Elements betwen Excited States	2	2052	May 9th 10:03 am DouDou
Point-Charge--Freq	1	1904	May 7th 12:21 pm Bert
Orbitals of a molecule enclosed by charged points	4	2376	Apr 30th 9:17 am Bert
CASPT2 methode for nwchem	1	2605	Apr 30th 9:10 am Bert
COSMO surface and volume	0	2665	Apr 4th 5:31 am EugeneP
extract localized orbitals	5	3360	Mar 21st 12:54 am Boulange
DNTMC	2	2128	Mar 8th 10:47 am Mef362
DFT-D in nwchem	3	2444	Mar 6th 6:52 am Strutynski.karol
Bulk modulus.	2	2238	Feb 1st 8:18 am Davis68
ZORA/SOC/Spin_Orbit PSP?	0	2384	Jan 31st 1:56 pm Davis68
Contribution of one atom in specific MO	10	3422	Jan 19th 6:52 pm Afonari
Local Density of States in k-space?	0	2047	Jan 10th 4:07 am Pecsabi

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