NWChem functionality

Announcement's	Replies	Views	Last Action
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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Thread Title	Replies	Views	Last Action
cdft & ET on nwchem 6.3	0	1748	Aug 19th 12:54 pm Sm00469
Implementation of PBE0 functional in NWCHEM	5	3959	Aug 19th 12:53 pm Zork
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

Forum >> NWChem's corner >> NWChem functionality

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