General Topics

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

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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

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