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
0 13620 Dec 14th 2:51 pm
Edoapra

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How/where can I get a pdf copy of the user' manual/programmer's guide for NWChem 6.0
1 2634 Aug 2nd 5:03 pm
Bert
Excited state calculation
2 2119 Aug 2nd 5:03 pm
Niri
eastimaed standard error in QM/MM free energy perturbation method
1 2752 Aug 2nd 5:02 pm
Bert
to generate topology file for qmmm
2 2264 Aug 2nd 5:01 pm
Bert
vdW parameter unit for NWCHEM
1 2193 Aug 2nd 5:00 pm
Bert
nwchem hangs before dft scf
2 2508 Aug 2nd 4:52 pm
Bert
Ionization potential of Pd using ECP28MDF
4 2824 Jul 21st 7:47 pm
Brynetan
qmmm free energies
3 2510 Jul 20th 5:38 pm
Marat
what is the unit of "oscillator strength"
1 8313 Jul 7th 12:16 pm
Guest -
"too many files open" error
1 3099 Jul 6th 3:14 pm
Bert
ROMP2 calculation
1 2655 Jul 6th 3:10 pm
Bert
read basis set
3 4120 Jul 6th 3:07 pm
Bert
QM/MM with no MM parameters
2 2110 Jul 1st 12:39 am
TeoT
Calculating Energies and Enthalpies
1 6927 Jun 28th 10:23 am
Guest -
ECP60MDF
7 4990 Jun 22nd 2:17 pm
Guest -
Question about ONIOM/QMMM
0 2230 Jun 21st 2:35 pm
Guest -
qmmm dynamics
3 2244 Jun 17th 10:21 pm
Guest -
How to convert AMBER(xleap) format atom name to NW amber format
1 3575 Jun 17th 9:20 am
Marat
qmmm free energies
3 2322 Jun 13th 9:36 am
Guest -
SODFT frequencies
1 2604 Jun 8th 5:35 pm
Niri
Question about qmmm calcualtions
1 2112 Jun 1st 11:44 am
Marat
Starting a thread
7 3518 May 11th 1:55 pm
Bert
how to generate .cube files at the multiple iterations
2 2906 May 5th 1:25 pm
Bert
BSSE issue: atoms with ecp basis
1 3351 Apr 22nd 4:58 pm
Bert
point charges
2 3200 Apr 18th 3:53 pm
Niri

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