General Topics

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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
Single uranium atom simulation using SARC-ZORA basis
0 1821 Mar 15th 1:04 pm
Alexxx
compilation issue: Nwchem-dev.revision26871-src.2015-02-24.tar
2 2179 Mar 10th 2:05 pm
Anup9802
Output wavefunction to cubefiles
2 2049 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 1652 Mar 7th 7:16 am
Ezequiel
SMD (Solvation Model Based on Density) Model
6 2963 Mar 2nd 7:49 pm
Mhiranya
Problem with nw_spectrum.py
3 2968 Feb 21st 7:20 pm
Mernst
Getting started with NWChem - Convergence problem
3 3174 Feb 1st 1:03 pm
Mernst
BSSE energy in presence of other atoms nearby...
0 1971 Jan 15th 4:23 am
Neo
Old version downloads?
1 2444 Jan 12th 11:30 am
Mernst
Dispersion with pbe96
0 2811 Jan 8th 10:34 am
Nwchemy
Electron Transfer Modul
0 1817 Jan 7th 6:18 am
Leprechaum
Convergence issue with smear tag
7 3356 Dec 23rd 11:17 am
Edoapra
Plane-wave DFT problem - unit cell optimization
1 2270 Dec 18th 10:49 am
Chun-hung.wang
How to represent 1s electron with ECP in the core-hole calculation?
0 1825 Dec 16th 1:07 am
Kalju
atomic C does not converge with nolevelshifting
3 1998 Dec 10th 12:31 pm
Edoapra
MBPT4 = MP4
2 2927 Dec 10th 9:38 am
Jhammond
How to do BCCD(T) computation in NWChem?
8 2615 Dec 10th 8:49 am
Jhammond
Incomplete output of One- and Two-particle density matrices in MCSCF calculation
0 1872 Dec 9th 10:04 am
Frank
sign of the transition moment in the CIS calculation
2 2464 Dec 5th 10:44 am
Lugodmer
wB97XD in NWCHEM
1 3163 Nov 25th 10:03 am
Edoapra
Electronic coupling constant (VAB) for TiO2
0 2024 Nov 23rd 8:13 pm
Neodiplomat
How to generate a RMSD file after CPMD simulation?
0 1286 Nov 21st 10:27 am
Frank d
Singularity in Pulay matrix. Error and Fock matrices removed.
3 2690 Nov 20th 6:29 pm
Aggie2015
test
0 1206 Nov 17th 8:54 am
Nwchemy
changing rsolv in cosmo does not change solvation energy at all
0 1447 Nov 11th 3:04 pm
Nwchemy

Forum >> NWChem's corner >> General Topics
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