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Thread Title	Replies	Views	Last Action	Forum
Hyperpolarizability of HF Started By : Xiongyan21	7	97	Apr 5th 9:02 pm Xiongyan21	Running NWChem
Compilation of NWCHEM7.0.0 is successful on Ubuntu18.04 Started By : Xiongyan21	7	76	Mar 29th 3:21 am Xiongyan21	Compiling NWChem
Geometry convergance problems for organometallic compound Started By : StarkEffect	9	984	Mar 13th 3:15 am Xiongyan21	NWChem functionality
No rule to make NWCHEM target Started By : Xiongyan21	2	267	Jan 29th 3:27 am Xiongyan21	Compiling NWChem
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1 Started By : Xiongyan21	1	134	Jan 4th 8:35 pm Xiongyan21	Running NWChem
QMD to simulate time-resolved IR Started By : Xiongyan21	5	563	Jan 2nd 9:38 pm Xiongyan21	Running NWChem
Has NWCHEM implemented analytical gradient in UHF TDDFT? Started By : Xiongyan21	1	267	Oct 29th 5:47 pm Xiongyan21	General Topics
Can optical rotation calculation with dft use aug-cc-pvdz Started By : Xiongyan21	1	282	Sep 5th 4:32 pm Xiongyan21	Running NWChem
Is it possible to run CPMD in the NPT ensemble? Started By : Florianj	1	829	Sep 5th 2:18 am Xiongyan21	NWChem functionality
Can NWCHEM search MECP like GAMESS Started By : Xiongyan21	2	311	Aug 15th 3:50 am Xiongyan21	Running NWChem
How to get the electronic coupling between two triplet state structures (energy transfer) Started By : Jtrkiller2018	2	869	Aug 5th 10:04 pm Xiongyan21	General Topics
Optimization of H2O Started By : Hong420	2	327	Jul 23rd 6:16 pm Hong420	Running NWChem
SCF energy of the NWChem sample (H2O) Started By : Hong420	15	661	Jul 10th 6:31 pm Hong420	Running NWChem
Estimating influence of spin-orbit effects on reaction energy? Started By : Frizingtemp	1	388	Jul 5th 9:16 pm Xiongyan21	General Topics
Calculating oscillator strengths Started By : Jmk12	2	394	Jul 3rd 10:48 am Jmk12	Running NWChem
Different CCSD correlation energies between TCE and legacy CCSD code Started By : Chiensh	2	330	May 29th 8:10 pm Xiongyan21	Running NWChem
When will the official new version of NWCHEM be released Started By : Xiongyan21	4	531	May 17th 9:17 pm Xiongyan21	General Topics
Which input making software can create internals? Started By : Xiongyan21	1	696	May 6th 11:33 pm Xiongyan21	General Topics
Possible to restart CCSD or CCSDT TCE calculations? Started By : Ultra	3	424	Apr 3rd 5:48 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	534	Apr 1st 6:46 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	1590	Mar 10th 8:57 am Xiongyan21	Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point? Started By : Xiongyan21	3	647	Mar 4th 9:18 pm Xiongyan21	Running NWChem
TCE gives different energies compared to non-TCE CC calculations Started By : Stephenyuwono	1	368	Feb 24th 2:36 am Xiongyan21	Running NWChem
What is the keyword in NWCHEM to calculate reorganization energies Started By : Xiongyan21	4	652	Feb 8th 10:19 pm Xiongyan21	NWChem functionality
An error with CCSD(T)/CCPVQZ Single point energy through TCE Started By : Aja134	1	473	Feb 6th 1:58 am Xiongyan21	Running NWChem
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