NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1910 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1978 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5487 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
Started By : Frank
2 1711 Jan 24th 8:49 am
Jhammond
One electron overlap integrals
Started By : ATenderholt
3 1690 Jan 22nd 3:14 pm
ATenderholt
COOP Diagram
Started By : Kperkins
0 1470 Jan 21st 12:24 pm
Kperkins
dispersion-corrected plane-wave dft
Started By : Ivo
0 1458 Jan 20th 7:48 am
Ivo
BSSE calculation query
Started By : Neo
0 1406 Jan 15th 12:07 pm
Neo
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?
Started By : Vladimir
0 1563 Dec 28th 2:06 am
Vladimir
COSMO output questions
Started By : Redmilps
4 2694 Dec 7th 2:29 pm
Seunmesele
2EORB in Mk-MRCCSD
Started By : Vladimir
2 1511 Dec 7th 7:46 am
Vladimir
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1277 Nov 17th 10:19 am
Kperkins
How to create Dummy centres with a grid but no basis
Started By : Logsdail
4 1811 Oct 31st 5:52 pm
Edoapra
Build as Shared Library
Started By : David M. Rogers
0 1333 Oct 22nd 6:44 am
David M. Rogers
Real time propagation with atomic basis
Started By : PZJuly
0 1372 Oct 17th 3:08 pm
PZJuly
Natural Orbital Analysis from mp2nos
Started By : David M. Rogers
0 1321 Oct 14th 9:02 am
David M. Rogers
RESP2 charges
Started By : Mpjohans
1 1675 Sep 19th 2:07 pm
P99
Radial integration
Started By : Bob79
0 787 Sep 15th 10:54 am
Bob79
geometry optimization
Started By : Vitoversace
0 1031 Sep 4th 12:17 pm
Vitoversace
fractional number of electrons with HF
Started By : Nazarov
9 1668 Jul 17th 7:56 pm
Nazarov
about dplot functionality in a rt-tddft job
Started By : Abagg
0 797 Jul 17th 5:36 am
Abagg
"number of contraction max"
Started By : Chun-hung.wang
1 984 Jul 16th 4:13 pm
Edoapra
2d Materials
Started By : Chuard
0 1011 Jul 10th 4:56 am
Chuard
Mo overlap.
Started By : Soumen
1 1244 Jul 1st 6:57 pm
Huub
disp_dimer_ch4 QA case needs update for dispersion correction
Started By : Mernst
3 1102 Jun 3rd 1:15 pm
Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
Started By : MSiebert
4 3181 May 24th 3:47 am
Vladimir
MP2 Gradient ERI Storage
Started By : MSalim
2 1145 May 20th 3:08 pm
Edoapra
Mass-weighted nuclear hessian units
Started By : Fern954
1 1588 May 9th 9:35 am
Zork

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