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 2252 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
PSPW partial atoms
Started By : Dave
0 1240 Sep 18th 5:59 pm
Dave
unimolecular and bimolecular rate constant calculations
Started By : Manu nwchem
1 1484 Sep 16th 10:38 am
Edoapra
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
Started By : Heimel
1 2737 Sep 11th 3:40 pm
Niri
Time-limit
Started By : Shahabnaghavi
1 1530 Sep 9th 12:10 pm
Edoapra
cdft & ET on nwchem 6.3
Started By : Sm00469
0 1396 Aug 19th 12:54 pm
Sm00469
Implementation of PBE0 functional in NWCHEM
Started By : Guillaume
5 3284 Aug 19th 12:53 pm
Zork
Verify the expression: C.transpose * S * C = I
Started By : Alexx
6 2619 Aug 12th 1:40 pm
Alexx
incomplete atomic overlap matrix output from "print "overlap" "
Started By : Alexx
0 1672 Aug 8th 5:49 pm
Alexx
Cartesian gaussian functions used in NWChem
Started By : Alexx
1 1778 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
Started By : Alexx
1 2880 Jul 22nd 11:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
Started By : Wl
1 2678 Jul 22nd 10:57 am
Edoapra
overlap matrix of atomic orbitals
Started By : Alexx
7 4756 Jul 12th 2:34 pm
Alexx
extracting MOs from .movecs file
Started By : Wl
1 3556 Jul 8th 9:04 am
Wl
TDDFT plots
Started By : Himadride
5 3249 Jun 26th 4:03 pm
Himadride
Large numbers of bqs problem
Started By : MHermes
2 1586 Jun 26th 3:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
Started By : Vladimir
0 1539 Jun 21st 7:12 pm
Vladimir
pressure in thermo calculations
Started By : Jbaltrus
0 1659 Jun 20th 10:14 pm
Jbaltrus
Plot atomic orbitals
Started By : Alessandro.chiesa
2 1834 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
Started By : Guest -
2 5746 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
Started By : Neil
2 2266 Jun 7th 12:03 am
Jhammond
OLYP method
Started By : Tkoeddermann
1 1710 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
Started By : WillEverett
0 1541 Jun 2nd 2:59 pm
WillEverett
BAND GAP
Started By : Alfcanova
0 1674 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
Started By : Ham Squad
3 3202 May 30th 12:39 pm
Bert
Electron-Transfer (ET) method added to PSPW
Started By : Quantiz
0 1503 May 29th 2:03 pm
Quantiz

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