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
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
problem using def2-sv(p) basis	2	2151	Oct 14th 9:07 am Edoapra
optimization fluctuating and running out of cycles	1	1323	Oct 8th 1:37 pm Jbaltrus
Velocity units geometry	0	1297	Oct 6th 10:37 am Ars
About Patching Nwchem-6.5	7	1814	Oct 5th 11:06 am Rafapa

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