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
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
Temperature of water in cosmo calculation	0	1175	Nov 11th 9:02 am Nwchemy
CCSD(2) keyword	2	1990	Nov 10th 11:35 pm P99
single point dft energy calculation gives different energies with and without noscf tag	2	2337	Nov 7th 9:36 pm Nwchemy
Printing MO integrals from MP2?	0	1222	Nov 4th 6:28 pm Cmjohns6
S^2 values from SO-DFT calculations	0	1387	Nov 4th 3:08 am GuidoG
Geometry dependent GIAO NMR calculation error	3	2014	Nov 4th 2:58 am Kristaps
choice of basis set for amino acid	0	1164	Nov 3rd 5:53 am Neo
diis alternative?	0	1514	Nov 1st 6:35 pm Nwchemy
diis stops after 100 scf runs	0	1382	Nov 1st 6:15 pm Nwchemy
> Plutonium	0	1599	Oct 22nd 2:16 pm P99
nbofile	1	1583	Oct 16th 9:54 am Rintontin

Forum >> NWChem's corner >> General Topics

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