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How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
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2
|
287
|
December 6, 2024
|
|
Regarding Convergence in CDFT-CI
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4
|
437
|
December 4, 2024
|
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Printing hessian and delocalized internal coordinates
|
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6
|
406
|
December 3, 2024
|
|
Constrained geometry optimization does not converge
|
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2
|
348
|
December 2, 2024
|
|
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
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4
|
331
|
December 1, 2024
|
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Issues with CDFT analytical gradients
|
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2
|
295
|
November 27, 2024
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Calculating electrostatic potential using "ESPGrid" file
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5
|
505
|
November 26, 2024
|
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QM calculation error
|
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1
|
411
|
November 26, 2024
|
|
QM/MM calculation error
|
|
3
|
350
|
November 26, 2024
|
|
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
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3
|
307
|
November 26, 2024
|
|
CASSCF Optimization?
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3
|
363
|
November 15, 2024
|
|
Qcprog.exe not found
|
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3
|
287
|
November 12, 2024
|
|
TPDM is not correctly computed error
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4
|
301
|
November 8, 2024
|
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LOWDIN_POPULATION and HF
|
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6
|
349
|
November 7, 2024
|
|
Temperature effect
|
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1
|
289
|
November 5, 2024
|
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CDFT: Spin Constraints
|
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3
|
391
|
November 4, 2024
|
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FileMan error: Error reading bytes in file FILE_SET_TMP_SS
|
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4
|
379
|
November 4, 2024
|
|
Molecular Orbitals
|
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2
|
280
|
November 1, 2024
|
|
CHELPG charges for excited EOM-EE-CCSD states
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|
12
|
548
|
November 3, 2024
|
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How to specify multiplicity in input file?
|
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1
|
270
|
October 31, 2024
|
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STATE_ANALYSIS in AIMD jobs
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1
|
284
|
October 29, 2024
|
|
PCM and Detachment/attachment density
|
|
5
|
337
|
October 25, 2024
|
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Print wavefunction of EOM-CC calculation of excited states
|
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0
|
241
|
October 25, 2024
|
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Questions about geometry optimization and frequency calculations with fixed atoms
|
|
4
|
507
|
October 21, 2024
|
|
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
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|
2
|
528
|
October 18, 2024
|
|
Nonadibatic caluclations failure with SMD solvent model
|
|
1
|
422
|
October 16, 2024
|
|
SCF convergence issue in NEO calculations
|
|
3
|
369
|
October 7, 2024
|
|
CDFT-CI with background charges
|
|
1
|
315
|
October 7, 2024
|
|
Issues with LRC-wPBE Functional in Franck-Condon Factor Calculations
|
|
5
|
501
|
October 7, 2024
|
|
CCSD Optimization memory issue
|
|
1
|
332
|
October 6, 2024
|