NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
 0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 13620 Dec 14th 2:51 pm
Edoapra

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Verify the expression: C.transpose * S * C = I
 6 3042 Aug 12th 1:40 pm
Alexx
incomplete atomic overlap matrix output from "print "overlap" "
 0 2020 Aug 8th 5:49 pm
Alexx
Cartesian gaussian functions used in NWChem
 1 2102 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
 1 3276 Jul 22nd 11:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
 1 3144 Jul 22nd 10:57 am
Edoapra
overlap matrix of atomic orbitals
 7 5744 Jul 12th 2:34 pm
Alexx
extracting MOs from .movecs file
 1 4183 Jul 8th 9:04 am
Wl
TDDFT plots
 5 3773 Jun 26th 4:03 pm
Himadride
Large numbers of bqs problem
 2 1861 Jun 26th 3:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
 0 1833 Jun 21st 7:12 pm
Vladimir
pressure in thermo calculations
 0 1992 Jun 20th 10:14 pm
Jbaltrus
Plot atomic orbitals
 2 2301 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
 2 6528 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
 2 2597 Jun 7th 12:03 am
Jhammond
OLYP method
 1 2032 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
 0 1757 Jun 2nd 2:59 pm
WillEverett
BAND GAP
 0 1930 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
 3 3702 May 30th 12:39 pm
Bert
Electron-Transfer (ET) method added to PSPW
 0 1812 May 29th 2:03 pm
Quantiz
Plane wave DFT- crystal optimizations
 1 2838 May 29th 11:48 am
Bert
Geometry Optimization with COSMO
 8 4593 May 24th 11:54 am
Bert
tr_tddft and plotting
 2 1752 May 23rd 2:58 am
Heully
hyperfine parameters in nwpw
 1 1834 May 20th 4:20 pm
Niri
Off-diagonal Dipole Moment Elements betwen Excited States
 2 2052 May 9th 10:03 am
DouDou
Point-Charge--Freq
 1 1904 May 7th 12:21 pm
Bert

Forum >> NWChem's corner >> NWChem functionality
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