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Geometry convergance problems for organometallic compound
Started By : StarkEffect 		4 520 Nov 30th 8:11 pm
Xiongyan21		 NWChem functionality
Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By : Xiongyan21 		1 114 Oct 31st 10:34 pm
Xiongyan21		 General Topics
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21 		1 180 Sep 5th 3:32 pm
Xiongyan21		 Running NWChem
Is it possible to run CPMD in the NPT ensemble?
Started By : Florianj 		1 688 Sep 5th 1:18 am
Xiongyan21		 NWChem functionality
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21 		2 247 Aug 15th 2:50 am
Xiongyan21		 Running NWChem
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018 		2 728 Aug 5th 9:04 pm
Xiongyan21		 General Topics
Optimization of H2O
Started By : Hong420 		2 213 Jul 23rd 5:16 pm
Hong420		 Running NWChem
SCF energy of the NWChem sample (H2O)
Started By : Hong420 		15 487 Jul 10th 5:31 pm
Hong420		 Running NWChem
Estimating influence of spin-orbit effects on reaction energy?
Started By : Frizingtemp 		1 282 Jul 5th 8:16 pm
Xiongyan21		 General Topics
Calculating oscillator strengths
Started By : Jmk12 		2 264 Jul 3rd 9:48 am
Jmk12		 Running NWChem
Different CCSD correlation energies between TCE and legacy CCSD code
Started By : Chiensh 		2 240 May 29th 7:10 pm
Xiongyan21		 Running NWChem
When will the official new version of NWCHEM be released
Started By : Xiongyan21 		4 423 May 17th 8:17 pm
Xiongyan21		 General Topics
Which input making software can create internals?
Started By : Xiongyan21 		1 581 May 6th 10:33 pm
Xiongyan21		 General Topics
QMD to simulate time-resolved IR
Started By : Xiongyan21 		4 383 Apr 15th 8:41 pm
Xiongyan21		 Running NWChem
Possible to restart CCSD or CCSDT TCE calculations?
Started By : Ultra 		3 303 Apr 3rd 4:48 pm
Xiongyan21		 Running NWChem
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21 		2 425 Apr 1st 5:46 am
Xiongyan21		 NWChem functionality
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21 		11 1428 Mar 10th 7:57 am
Xiongyan21		 Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21 		3 438 Mar 4th 8:18 pm
Xiongyan21		 Running NWChem
TCE gives different energies compared to non-TCE CC calculations
Started By : Stephenyuwono 		1 280 Feb 24th 1:36 am
Xiongyan21		 Running NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21 		4 519 Feb 8th 9:19 pm
Xiongyan21		 NWChem functionality
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134 		1 354 Feb 6th 12:58 am
Xiongyan21		 Running NWChem
IPCCSD
Started By : Faklerus 		8 761 Jan 29th 5:18 pm
Xiongyan21		 Running NWChem
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21 		4 435 Jan 18th 7:53 am
Xiongyan21		 Running NWChem
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21 		3 2014 Jan 14th 12:47 am
Dkumar.rav		 Running NWChem
run ccsdt error
Started By : Yangli12 		7 724 Jan 13th 9:05 pm
Xiongyan21		 Running NWChem
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