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
TDDFT for exited state Raman	1	2070	Apr 17th 11:10 am Niri
MULTIPLICITY	1	5013	Apr 13th 8:13 am Marcindulak
Precision of the parameters in trj file	2	1917	Apr 13th 12:30 am Guo
NaNO3 optimization does not converge	0	1696	Apr 8th 2:09 pm Deburgess
IR frequencies of NaNO3 crystal	0	2479	Apr 6th 7:44 pm Deburgess
Problem doing calculation with ~20000 bqs	2	1776	Mar 16th 10:46 am Niri
Grid integrated density problem	3	4848	Mar 7th 1:24 pm Bert
Electron transfer between fragments of a conjugated molecule	1	2662	Mar 7th 12:10 pm Bert
did anyone know how to deal with the "Dimension mwm too small" error in md	1	1923	Mar 7th 12:00 pm Bert
Electrostatic Potential Fit	0	2122	Mar 6th 9:58 am P99
how to plot the potential distribution including internal HF, XC etc, and external E-field etc	1	2101	Mar 2nd 7:48 am Niri
PDCharges	12	3696	Feb 17th 6:54 pm Bert
COSMO convergence	7	3532	Feb 16th 7:27 am P99
I can't post in the compiling session	4	4261	Feb 9th 4:44 am Marcindulak
includestress vs includelattice	1	2367	Feb 7th 12:30 pm Bylaska
electron transfer: how can I calculate products structure?	3	2958	Feb 1st 10:41 am Bert
TDDFT output question	4	3334	Feb 1st 10:37 am Guest -
plane wave and band: why(how) are they different?	3	2503	Jan 30th 4:28 pm Guest -
when is 6.1 out?	3	2206	Jan 29th 2:42 pm Jbaltrus
topology problem	3	2474	Jan 26th 1:18 pm Bert
Topology	2	2243	Jan 26th 10:59 am Bert
source code	1	1996	Jan 26th 10:57 am Guest -
Can geometry optimization be done together with spin constrain (using cdft)?	0	3257	Jan 20th 12:57 am Xiaotianzhou
How can I add a point charge near the molecules in QM calculation	1	1855	Jan 18th 9:57 pm Niri
Can't submit to Compiling forum	7	3546	Jan 6th 1:55 pm Marcindulak
internal coordinates problem	5	7366	Dec 28th 2:04 pm Bert

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