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
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?	0	957	May 2nd 8:08 am Rangsiman
NBOFILE with CCSD(T)	0	910	Mar 7th 7:01 pm Dudektria
Problem with optimization	3	2642	Mar 3rd 5:55 am Dudektria
problem with initial_path in neb calculation	2	1607	Feb 13th 5:31 am Dudektria
Problem in modifying the subroutine	13	3293	Feb 11th 10:29 pm Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2	23	11422	Feb 2nd 8:59 am Xiongyan21
Processing tools for Gaussian AIMD	3	1567	Feb 1st 7:02 am Sean
Question about calculate transition electric field	4	1218	Jan 22nd 12:47 am Niri
Dplot question	3	1247	Jan 22nd 12:37 am Niri
Periodic boundary condition	0	1106	Jan 13th 7:56 pm Toshiharu Higuchi
External electric field in RT-TDDFT	4	1158	Jan 13th 6:43 pm Toshiharu Higuchi
cgmin and occup	0	1117	Dec 16th 9:04 pm Adu Zob
cpsi_data_alloc: out of heap memory 0	1	1635	Nov 23rd 11:35 am Alankar86
Feature request: improve MO output	1	1687	Oct 20th 7:30 am Sean
MCSCF output	0	986	Oct 16th 7:35 am Himadride
NMR calculation for solids(crystals)	0	1241	Oct 8th 8:30 pm NWfmohri
Selected CI from a previous MCSCF computation	0	1123	Aug 23rd 7:35 am Himadride
RI-MP2 gradients	1	1633	Jun 14th 10:27 am Edoapra
CCSD gradients	7	2047	May 29th 2:35 pm Mbanck
Post Hartree-Fock HOMO-LUMO gap	3	3940	Apr 23rd 8:41 am Leena
Excited States energy	0	1196	Apr 19th 7:38 pm Leena
Multiple charges question	0	1043	Apr 19th 5:56 pm Leena
Indirect Spin-Spin Coupling Tensors	0	1388	Mar 28th 4:43 pm Huangj3
g-Shift Tensor (in ppm)	0	1423	Mar 28th 2:25 pm Huangj3
Multipole derivatives in nwchem	0	1226	Mar 8th 10:51 am Dnguyen
Conformational Searches	0	1155	Feb 27th 10:39 pm Gayverjr

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