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
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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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