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Displaying 25 results for: Karol Posts

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Thread Title	Replies	Views	Last Action	Forum
mkccsd geometry optimization Started By : Sokovyty	2	205	Feb 12th 7:03 pm Vladimir	NWChem functionality
Help with large CCSD(T) Calculation Started By : Kmclaugh	8	1999	Dec 24th 2:52 am Neo	Running NWChem
ARMCI DASSERT fail for CCSD property job Started By : Cnrowley	2	1247	Dec 10th 9:40 am Jhammond	Running NWChem
TCE CCSD print "t2" output Started By : Cchang	3	1051	Dec 10th 9:13 am Jhammond	Running NWChem
TCE - Problems with GA Started By : CoolEsza	3	582	Dec 10th 9:02 am Jhammond	Running NWChem
How to do BCCD(T) computation in NWChem? Started By : Rana	8	391	Dec 10th 8:49 am Jhammond	General Topics
current right signature 0 != proper right signature Started By : Vladimir	3	464	Nov 14th 11:10 pm Vladimir	Running NWChem
Bug in running of IP/EA CCSD? Started By : Cmjohns6	2	381	Sep 29th 10:14 am Cmjohns6	Running NWChem
Different results between using DFT and SCF reference WF in TCE CCSD(T) Started By : Niu	2	393	Sep 25th 5:12 pm Karol	Running NWChem
EA/IP-EOM-CC Implemented in nwchem? Started By : Cmjohns6	4	544	Sep 5th 10:19 am Karol	General Topics
CR-EOMCCSD(T) correction question Started By : Louisgb	1	634	Jan 8th 10:34 am Karol	NWChem functionality
EOM-CCSD converged to zero excitation energy Started By : Louisgb	2	621	Jan 6th 8:58 pm Louisgb	NWChem functionality
bizarre CCSD correlation energy Started By : Gpw501	15	834	Sep 28th 4:10 pm Gpw501	Running NWChem
Solving for a large Number of Roots in EOM-CCSD calculation Started By : DouDou	1	688	Jun 20th 10:07 am Karol	Running NWChem
TCE runs fail for ROHF MP2 Started By : AndrewW	3	1026	Jun 7th 12:22 am Jhammond	Running NWChem
Is this a memory problem? Started By : Psd	3	1527	Dec 10th 11:43 am Karol	Running NWChem
memory problem in parallel running "ARMCI DASSERT fail" Started By : Psd	9	4146	Nov 16th 12:52 pm Karol	Running NWChem
The excitation energy on EOM-CCSD QM/MM calculation? Started By : Wjb0920	3	1399	Nov 13th 5:15 am Wjb0920	QMMM
EOM-CCSD problem, all excitation energies go to zero Started By : Martijn	2	972	Oct 24th 7:25 am Martijn	Running NWChem
Nwchem 6.1 TCE error "tce_hash: key not found 0" Started By : Obm	1	1004	Oct 19th 8:14 am Karol	Running NWChem
Solving for extra Excited States Started By : DouDou	1	801	Oct 1st 11:57 am Karol	General Topics
Memory Consumption CISD/CCSD Started By : Ch	3	1257	Jul 26th 1:08 am Ch	Running NWChem
Run time error on multinode runs. Started By : Perera	1	1078	Jul 16th 4:33 pm Karol	Running NWChem
Benchmarks for CCSDTQ Started By : L0rents	1	1034	Jul 10th 12:08 pm Karol	General Topics
TCE: SF_READ_WAIT ERROR CODE = -1990 Started By : Cchang	2	1044	May 22nd 2:43 pm Cchang	Running NWChem
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