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Displaying 25 results for: Lmyiop Topics

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Thread Title	Replies	Views	Last Action	Forum
DFTB-D in nwchem Started By : Lmyiop	2	2188	Mar 16th 3:14 am Iresh	General Topics
Charge density map problem Started By : Lmyiop	1	1121	Dec 17th 12:24 pm Bert	General Topics
Grid file results question Started By : Lmyiop	2	1453	Nov 30th 11:09 am Huub	General Topics
Grid number question Started By : Lmyiop	1	868	Nov 30th 2:24 am Lmyiop	General Topics
ESP module source code questions Started By : Lmyiop	2	1286	Nov 29th 10:41 am Huub	General Topics
NWCHEM esp plt file format Started By : Lmyiop	1	1154	Nov 28th 10:32 am Bert	General Topics
Convert the nwchem ESP plt file to the Gaussian cube file Started By : Lmyiop	1	1118	Nov 28th 10:27 am Bert	General Topics
Draw the QM region molecular orbital map after QM/MM optimization Started By : Lmyiop	0	1027	Nov 8th 6:56 am Lmyiop	QMMM
dft_inpana: non-integral # of electrons ? 0 Started By : Lmyiop	1	1125	Oct 17th 11:20 am Marat	QMMM
Draw electrostatic potential plot using NWCHEM Started By : Lmyiop	1	1197	Sep 17th 3:49 pm Edoapra	General Topics
ga_get2eri: cannot allocate buf Started By : Lmyiop	1	1125	Sep 14th 11:40 am Edoapra	QMMM
How can I get the final optimized coordinate PDB file after molecular mechanics optimization? Started By : Lmyiop	1	1056	Sep 12th 3:10 pm Tps	General Topics
QM/MM problem nga_put_common:cannot locate region: Started By : Lmyiop	0	1808	Aug 9th 10:56 pm Lmyiop	QMMM
On entry to DGEMM parameter number 3 had an illegal value Started By : Lmyiop	1	2946	Jul 2nd 2:25 pm Bert	Running NWChem
Nwchem 6.1: Unable to open nwchem.nw --- appending .nw Started By : Lmyiop	7	2060	Jun 22nd 9:19 am Bert	Running NWChem
Could NWCHEM carry out energy decomposition analysis like SAPT? Started By : Lmyiop	3	1697	Jun 14th 1:23 pm Bert	General Topics
Position restraints in nwchem Started By : Lmyiop	1	1365	Jun 11th 9:12 am Bert	General Topics
Missing solvent in wtrst 5814 Started By : Lmyiop	1	1299	Jun 7th 12:26 pm Marat	QMMM
Compiling questions Started By : Lmyiop	3	2293	May 30th 2:42 pm Bert	Compiling NWChem
NWCHEM fragment file questions Started By : Lmyiop	2	1422	May 25th 11:58 am Bert	General Topics
How to write input file when I want to use BLYP-D3 method with NWCHEM? Started By : Lmyiop	1	1445	May 16th 9:22 am Edoapra	General Topics
How to use CBS (Complete Basis Set�?in NWCHEM Started By : Lmyiop	1	1113	May 4th 8:39 am Bert	General Topics
Can I use BLYP-D, PBE-D and BLYP-D3 with NWCHEM? Started By : Lmyiop	1	1250	May 4th 6:36 am Niri	General Topics
SCS-MP2 Started By : Lmyiop	1	1553	May 3rd 12:27 pm Bert	General Topics
How to only optimize the distance between the centers of the rings in pi-pi stacking by NWCHEM? Started By : Lmyiop	1	1043	May 3rd 10:16 am Bert	General Topics
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