NWChem functionality

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Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2235 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 8228 Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309
3 981 Feb 1st 7:02 am
Sean
Question about calculate transition electric field
Started By : Ylniu
4 799 Jan 22nd 12:47 am
Niri
Dplot question
Started By : Mark137
3 905 Jan 22nd 12:37 am
Niri
Periodic boundary condition
Started By : Toshiharu Higuchi
0 767 Jan 13th 7:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 717 Jan 13th 6:43 pm
Toshiharu Higuchi
cgmin and occup
Started By : Adu Zob
0 722 Dec 16th 9:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
Started By : Alankar86
1 1179 Nov 23rd 11:35 am
Alankar86
Feature request: improve MO output
Started By : WillEverett
1 1051 Oct 20th 7:30 am
Sean
MCSCF output
Started By : Himadride
0 620 Oct 16th 7:35 am
Himadride
NMR calculation for solids(crystals)
Started By : NWfmohri
0 838 Oct 8th 8:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
Started By : Himadride
0 819 Aug 23rd 7:35 am
Himadride
short range + long range wPBE
Started By : Zilong
2 883 Jul 18th 10:54 am
Zilong
RI-MP2 gradients
Started By : Mbanck
1 1138 Jun 14th 10:27 am
Edoapra
CCSD gradients
Started By : Mbanck
7 1430 May 29th 2:35 pm
Mbanck
Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 3009 Apr 23rd 8:41 am
Leena
Excited States energy
Started By : Leena
0 867 Apr 19th 7:38 pm
Leena
Multiple charges question
Started By : Leena
0 686 Apr 19th 5:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
Started By : Huangj3
0 962 Mar 28th 4:43 pm
Huangj3
g-Shift Tensor (in ppm)
Started By : Huangj3
0 947 Mar 28th 2:25 pm
Huangj3
Multipole derivatives in nwchem
Started By : Dnguyen
0 894 Mar 8th 10:51 am
Dnguyen
Conformational Searches
Started By : Gayverjr
0 835 Feb 27th 10:39 pm
Gayverjr
GCP - geometrical counterpoise correction
Started By : Contra
0 1291 Feb 10th 7:40 am
Contra
Feature request: write entropy to RTDB
Started By : Drhaney
1 936 Feb 8th 10:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
Started By : Bmatson
2 1427 Dec 9th 8:21 pm
Edoapra

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