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
task gradient failed	3	2208	Apr 25th 2:22 pm Huub
How to calculate the free energy from the nwchem output file	2	2327	Apr 25th 8:34 am Mhiranya
calculate potential energy of atoms	1	1845	Apr 24th 9:47 am Huub
task_gradient failed	1	2137	Apr 23rd 3:55 pm Edoapra
B2-LYP	3	1986	Apr 20th 7:51 am P99
Lowdin population analysis in CCSD calculation	0	1507	Apr 18th 7:55 am Mahbub03
META NWChem Website Fixed Width Layout	2	1281	Apr 16th 5:45 am Exbuhe
which would be the optimal hardware for future Nwchem versions ?	2	1347	Apr 12th 6:47 am Edrisse.chermak
CDFT constain charge for help	2	2049	Apr 10th 11:13 pm Tfliu
Two Molecule System Doesn't Optimize	1	1702	Apr 8th 7:39 pm Huub
Fortran runtime error: Bad value during floating point read	1	12861	Apr 8th 7:28 pm Huub
APPLICATION TERMINATED WITH THE EXIT STRING....	1	4259	Apr 8th 7:11 pm Huub
Understanding Numerical Gradients with TD-DFT	1	1885	Apr 8th 6:39 pm Huub
RESP example??	1	1814	Apr 8th 6:31 pm Huub
HOMO-LUMO gap in Aun	1	2148	Apr 8th 6:27 pm Huub
run frozen or is it normal	1	1347	Apr 8th 6:05 pm Huub
SARC-ZORA @ nwchem 6.0	1	1740	Apr 8th 5:59 pm Huub
how to put a charge in a certain atom	1	1582	Apr 8th 5:37 pm Huub
failed convergance for a single atom	1	2057	Apr 8th 5:27 pm Huub
molecular orbitals	3	1565	Apr 4th 1:36 pm Sujitha
Numerical result out of range	0	2611	Mar 27th 1:20 pm Aggie2015
NWCHEMRATE	0	1407	Mar 25th 1:14 pm Manu nwchem
NWChem 6.3 GPU support	1	5228	Mar 24th 12:32 pm Edoapra
Cannot post to ECCE forum	1	1263	Mar 19th 12:17 pm WillEverett
All-Electron calculation for Gold	2	2560	Mar 19th 12:52 am Elvis

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