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
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 141 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
data distribution and work distribution
Started By : Oleandro
0 1284 Mar 9th 8:13 am
Oleandro
NBO functionality
Started By : Mpol
0 1721 Feb 13th 2:14 am
Mpol
mkccsd geometry optimization
Started By : Sokovyty
2 1657 Feb 12th 6:03 pm
Vladimir
NWPW calculation for Mg 2+
Started By : Btam125
0 1331 Feb 11th 7:06 am
Btam125
Parameters extraction from NWChem output
Started By : KhunWasut
0 1279 Feb 3rd 9:58 am
KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
Started By : Frank
2 1748 Jan 24th 7:49 am
Jhammond
One electron overlap integrals
Started By : ATenderholt
3 1768 Jan 22nd 2:14 pm
ATenderholt
COOP Diagram
Started By : Kperkins
0 1531 Jan 21st 11:24 am
Kperkins
dispersion-corrected plane-wave dft
Started By : Ivo
0 1532 Jan 20th 6:48 am
Ivo
BSSE calculation query
Started By : Neo
0 1445 Jan 15th 11:07 am
Neo
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?
Started By : Vladimir
0 1627 Dec 28th 1:06 am
Vladimir
COSMO output questions
Started By : Redmilps
4 2770 Dec 7th 1:29 pm
Seunmesele
2EORB in Mk-MRCCSD
Started By : Vladimir
2 1568 Dec 7th 6:46 am
Vladimir
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1339 Nov 17th 9:19 am
Kperkins
How to create Dummy centres with a grid but no basis
Started By : Logsdail
4 1902 Oct 31st 4:52 pm
Edoapra
Build as Shared Library
Started By : David M. Rogers
0 1384 Oct 22nd 5:44 am
David M. Rogers
Real time propagation with atomic basis
Started By : PZJuly
0 1433 Oct 17th 2:08 pm
PZJuly
Natural Orbital Analysis from mp2nos
Started By : David M. Rogers
0 1383 Oct 14th 8:02 am
David M. Rogers
RESP2 charges
Started By : Mpjohans
1 1733 Sep 19th 1:07 pm
P99
Radial integration
Started By : Bob79
0 897 Sep 15th 9:54 am
Bob79
geometry optimization
Started By : Vitoversace
0 1084 Sep 4th 11:17 am
Vitoversace
fractional number of electrons with HF
Started By : Nazarov
9 1755 Jul 17th 6:56 pm
Nazarov
about dplot functionality in a rt-tddft job
Started By : Abagg
0 827 Jul 17th 4:36 am
Abagg
"number of contraction max"
Started By : Chun-hung.wang
1 1067 Jul 16th 3:13 pm
Edoapra
2d Materials
Started By : Chuard
0 1072 Jul 10th 3:56 am
Chuard

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