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 41 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2071 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2193 Jan 28th 1:50 pm
Edoapra

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Thread Title Replies Views Last Action
incomplete atomic overlap matrix output from "print "overlap" "
Started By : Alexx
0 1364 Aug 8th 4:49 pm
Alexx
Cartesian gaussian functions used in NWChem
Started By : Alexx
1 1467 Jul 25th 8:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
Started By : Alexx
1 2510 Jul 22nd 10:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
Started By : Wl
1 2111 Jul 22nd 9:57 am
Edoapra
overlap matrix of atomic orbitals
Started By : Alexx
7 3892 Jul 12th 1:34 pm
Alexx
extracting MOs from .movecs file
Started By : Wl
1 2878 Jul 8th 8:04 am
Wl
TDDFT plots
Started By : Himadride
5 2744 Jun 26th 3:03 pm
Himadride
Large numbers of bqs problem
Started By : MHermes
2 1353 Jun 26th 2:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
Started By : Vladimir
0 1278 Jun 21st 6:12 pm
Vladimir
pressure in thermo calculations
Started By : Jbaltrus
0 1308 Jun 20th 9:14 pm
Jbaltrus
Plot atomic orbitals
Started By : Alessandro.chiesa
2 1437 Jun 7th 12:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
Started By : Guest -
2 4056 Jun 6th 11:08 pm
Jhammond
A question about MP2 energy gradient
Started By : Neil
2 1982 Jun 6th 11:03 pm
Jhammond
OLYP method
Started By : Tkoeddermann
1 1322 Jun 3rd 5:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
Started By : WillEverett
0 1151 Jun 2nd 1:59 pm
WillEverett
BAND GAP
Started By : Alfcanova
0 1328 Jun 2nd 12:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
Started By : Ham Squad
3 2687 May 30th 11:39 am
Bert
Electron-Transfer (ET) method added to PSPW
Started By : Quantiz
0 1173 May 29th 1:03 pm
Quantiz
Plane wave DFT- crystal optimizations
Started By : Amorendt
1 2018 May 29th 10:48 am
Bert
Geometry Optimization with COSMO
Started By : Shireham
8 3580 May 24th 10:54 am
Bert
tr_tddft and plotting
Started By : Heully
2 1165 May 23rd 1:58 am
Heully
hyperfine parameters in nwpw
Started By : Dave
1 1328 May 20th 3:20 pm
Niri
Off-diagonal Dipole Moment Elements betwen Excited States
Started By : DouDou
2 1488 May 9th 9:03 am
DouDou
Point-Charge--Freq
Started By : Shahabnaghavi
1 1389 May 7th 11:21 am
Bert
Orbitals of a molecule enclosed by charged points
Started By : Futofuji
4 1637 Apr 30th 8:17 am
Bert

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