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
Can we just request only PBE calculation instead of PBE0?	1	2095	Apr 28th 10:54 am Edoapra
How to solve the scf energy slowly	1	1553	Apr 27th 6:58 am Tfliu
task gradient failed	3	2209	Apr 25th 2:22 pm Huub
How to calculate the free energy from the nwchem output file	2	2328	Apr 25th 8:34 am Mhiranya
calculate potential energy of atoms	1	1846	Apr 24th 9:47 am Huub
task_gradient failed	1	2139	Apr 23rd 3:55 pm Edoapra
B2-LYP	3	1988	Apr 20th 7:51 am P99
Lowdin population analysis in CCSD calculation	0	1509	Apr 18th 7:55 am Mahbub03
META NWChem Website Fixed Width Layout	2	1283	Apr 16th 5:45 am Exbuhe
which would be the optimal hardware for future Nwchem versions ?	2	1349	Apr 12th 6:47 am Edrisse.chermak
CDFT constain charge for help	2	2051	Apr 10th 11:13 pm Tfliu
Two Molecule System Doesn't Optimize	1	1704	Apr 8th 7:39 pm Huub
Fortran runtime error: Bad value during floating point read	1	12863	Apr 8th 7:28 pm Huub
APPLICATION TERMINATED WITH THE EXIT STRING....	1	4261	Apr 8th 7:11 pm Huub
Understanding Numerical Gradients with TD-DFT	1	1887	Apr 8th 6:39 pm Huub
RESP example??	1	1816	Apr 8th 6:31 pm Huub
HOMO-LUMO gap in Aun	1	2150	Apr 8th 6:27 pm Huub
run frozen or is it normal	1	1349	Apr 8th 6:05 pm Huub
SARC-ZORA @ nwchem 6.0	1	1742	Apr 8th 5:59 pm Huub
how to put a charge in a certain atom	1	1584	Apr 8th 5:37 pm Huub
failed convergance for a single atom	1	2059	Apr 8th 5:27 pm Huub
molecular orbitals	3	1567	Apr 4th 1:36 pm Sujitha
Numerical result out of range	0	2613	Mar 27th 1:20 pm Aggie2015
NWCHEMRATE	0	1409	Mar 25th 1:14 pm Manu nwchem
NWChem 6.3 GPU support	1	5230	Mar 24th 12:32 pm Edoapra

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