NWChem functionality

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2535 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Bond Breaking in MD
Started By : Saeed1
0 1078 Jun 22nd 5:49 am
Saeed1
User-defined External Potential
Started By : Bob79
0 1065 Jun 22nd 12:29 am
Bob79
Hamiltonian Matrix
Started By : Ph1130835
0 1084 Jun 15th 5:11 am
Ph1130835
Gaussian-N composite thermochemical methods
Started By : Drhaney
4 3656 May 31st 3:33 pm
Mernst
Adding a charge to a DFT calculation
Started By : Alessandro.chiesa
2 2052 May 7th 5:03 am
Dot matrix madness
Many, MANY imaginary modes
Started By : MSiebert
2 2155 Apr 29th 8:11 am
Pdpatel
xps simulation
Started By : Mottarello
2 3527 Apr 23rd 5:01 am
Amsilva
density fitting in TDDFT didn't work with symmetry
Started By : Vladimir
3 1705 Apr 7th 11:35 pm
Vladimir
Geometry optimization
Started By : Alessandro.chiesa
0 1177 Apr 2nd 6:42 am
Alessandro.chiesa
Molecules with odd number of electrons
Started By : Alessandro.chiesa
0 1176 Apr 1st 11:57 pm
Alessandro.chiesa
a
Started By : Saeed1
0 1747 Mar 16th 8:36 am
Saeed1
data distribution and work distribution
Started By : Oleandro
0 1550 Mar 9th 9:13 am
Oleandro
NBO functionality
Started By : Mpol
0 1917 Feb 13th 3:14 am
Mpol
mkccsd geometry optimization
Started By : Sokovyty
2 1995 Feb 12th 7:03 pm
Vladimir
NWPW calculation for Mg 2+
Started By : Btam125
0 1563 Feb 11th 8:06 am
Btam125
Parameters extraction from NWChem output
Started By : KhunWasut
0 1470 Feb 3rd 10:58 am
KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
Started By : Frank
2 2073 Jan 24th 8:49 am
Jhammond
One electron overlap integrals
Started By : ATenderholt
3 2085 Jan 22nd 3:14 pm
ATenderholt
COOP Diagram
Started By : Kperkins
0 1801 Jan 21st 12:24 pm
Kperkins
dispersion-corrected plane-wave dft
Started By : Ivo
0 1803 Jan 20th 7:48 am
Ivo
BSSE calculation query
Started By : Neo
0 1829 Jan 15th 12:07 pm
Neo
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?
Started By : Vladimir
0 1893 Dec 28th 2:06 am
Vladimir
COSMO output questions
Started By : Redmilps
4 3200 Dec 7th 2:29 pm
Seunmesele
2EORB in Mk-MRCCSD
Started By : Vladimir
2 1774 Dec 7th 7:46 am
Vladimir
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1569 Nov 17th 10:19 am
Kperkins

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