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CHELPG charges for excited EOM-EE-CCSD states
|
|
12
|
815
|
November 3, 2024
|
|
How to specify multiplicity in input file?
|
|
1
|
391
|
October 31, 2024
|
|
STATE_ANALYSIS in AIMD jobs
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|
1
|
420
|
October 29, 2024
|
|
PCM and Detachment/attachment density
|
|
5
|
541
|
October 25, 2024
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|
Print wavefunction of EOM-CC calculation of excited states
|
|
0
|
355
|
October 25, 2024
|
|
Questions about geometry optimization and frequency calculations with fixed atoms
|
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4
|
842
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
|
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2
|
718
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
609
|
October 16, 2024
|
|
SCF convergence issue in NEO calculations
|
|
3
|
542
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
402
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
693
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
458
|
October 6, 2024
|
|
NBO Error for a large system
|
|
5
|
707
|
October 2, 2024
|
|
QM/MM calculations
|
|
7
|
915
|
October 1, 2024
|
|
Q-Chem fatal error occurred in module setman/rpa_dia.C, line 59: Unable to diagonalize A-B
|
|
8
|
683
|
September 28, 2024
|
|
Spin Constraint in CDFT
|
|
3
|
629
|
September 24, 2024
|
|
Running Calculations on EDA Intermediate States
|
|
1
|
445
|
September 24, 2024
|
|
Challenges in Hyperfine Coupling Calculations
|
|
1
|
500
|
September 24, 2024
|
|
Failed transition state calculation
|
|
4
|
827
|
September 19, 2024
|
|
Spin-contamination
|
|
4
|
1034
|
September 18, 2024
|
|
Q-Chem fatal error: Unable to diagonalize A-B
|
|
6
|
651
|
September 17, 2024
|
|
Error: Could not open driver file in ReadDriverFromDisk
|
|
2
|
576
|
September 14, 2024
|
|
Determining Closed-Shell vs. Open-Shell Singlet in SA-SF-RPA Calculations
|
|
14
|
1875
|
September 13, 2024
|
|
Q-Chem on Mac/M2 processors
|
|
8
|
1314
|
September 9, 2024
|
|
Regarding Initial Guess
|
|
4
|
589
|
September 6, 2024
|
|
Behavior of FRACTIONAL_ELECTRON
|
|
1
|
570
|
September 3, 2024
|
|
CCSDT iterations are not converging at stretched geometries
|
|
1
|
627
|
September 2, 2024
|
|
Non-performing of DSF calcuation at EOM-CCSD level
|
|
4
|
568
|
August 28, 2024
|
|
Segmentation fault when iterative Hirshfeld analysis is performed
|
|
9
|
668
|
August 28, 2024
|
|
Problems in RAS-CI calculations of open shell radical system
|
|
4
|
728
|
August 28, 2024
|