General Topics


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Error during dplot calculations
 1 1407 Mar 30th 9:27 am
Edoapra
Calculate Properties Only from a Previously Converged Set of Existing Files
 1 1225 Mar 25th 10:47 am
Edoapra
String restart error
 0 1149 Mar 20th 1:58 pm
Pdpatel
DFTB-D in nwchem
 2 4074 Mar 16th 3:14 am
Iresh
Single uranium atom simulation using SARC-ZORA basis
 0 1772 Mar 15th 1:04 pm
Alexxx
compilation issue: Nwchem-dev.revision26871-src.2015-02-24.tar
 2 2109 Mar 10th 2:05 pm
Anup9802
Output wavefunction to cubefiles
 2 1967 Mar 9th 9:02 pm
Jes060
How to write input file when I want to use OP method with NWCHEM? Can anyone give me a detailed
 2 1586 Mar 7th 7:16 am
Ezequiel
SMD (Solvation Model Based on Density) Model
 6 2872 Mar 2nd 7:49 pm
Mhiranya
Problem with nw_spectrum.py
 3 2854 Feb 21st 7:20 pm
Mernst
Getting started with NWChem - Convergence problem
 3 3053 Feb 1st 1:03 pm
Mernst
BSSE energy in presence of other atoms nearby...
 0 1927 Jan 15th 4:23 am
Neo
Old version downloads?
 1 2377 Jan 12th 11:30 am
Mernst
Dispersion with pbe96
 0 2725 Jan 8th 10:34 am
Nwchemy
Electron Transfer Modul
 0 1759 Jan 7th 6:18 am
Leprechaum
Convergence issue with smear tag
 7 3274 Dec 23rd 11:17 am
Edoapra
Plane-wave DFT problem - unit cell optimization
 1 2202 Dec 18th 10:49 am
Chun-hung.wang
How to represent 1s electron with ECP in the core-hole calculation?
 0 1787 Dec 16th 1:07 am
Kalju
atomic C does not converge with nolevelshifting
 3 1935 Dec 10th 12:31 pm
Edoapra
MBPT4 = MP4
 2 2861 Dec 10th 9:38 am
Jhammond
How to do BCCD(T) computation in NWChem?
 8 2538 Dec 10th 8:49 am
Jhammond
Incomplete output of One- and Two-particle density matrices in MCSCF calculation
 0 1814 Dec 9th 10:04 am
Frank
sign of the transition moment in the CIS calculation
 2 2412 Dec 5th 10:44 am
Lugodmer
wB97XD in NWCHEM
 1 3091 Nov 25th 10:03 am
Edoapra
Electronic coupling constant (VAB) for TiO2
 0 1965 Nov 23rd 8:13 pm
Neodiplomat

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