|
Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
414
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
1597
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
429
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
|
2
|
1507
|
December 22, 2024
|
|
Relax PES scan in Q chem
|
|
9
|
537
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals 2
|
|
1
|
468
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
|
9
|
793
|
December 17, 2024
|
|
Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
472
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
519
|
December 13, 2024
|
|
GDM Line Search Overstep
|
|
2
|
622
|
December 13, 2024
|
|
Energy inconsistent
|
|
4
|
480
|
December 6, 2024
|
|
NACs for highly excited states with EOM-CCSD
|
|
3
|
479
|
December 6, 2024
|
|
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
|
|
2
|
416
|
December 6, 2024
|
|
Regarding Convergence in CDFT-CI
|
|
4
|
627
|
December 4, 2024
|
|
Printing hessian and delocalized internal coordinates
|
|
6
|
675
|
December 3, 2024
|
|
Constrained geometry optimization does not converge
|
|
2
|
588
|
December 2, 2024
|
|
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
|
|
4
|
492
|
December 1, 2024
|
|
Issues with CDFT analytical gradients
|
|
2
|
464
|
November 27, 2024
|
|
Calculating electrostatic potential using "ESPGrid" file
|
|
5
|
892
|
November 26, 2024
|
|
QM calculation error
|
|
1
|
669
|
November 26, 2024
|
|
QM/MM calculation error
|
|
3
|
470
|
November 26, 2024
|
|
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
|
|
3
|
469
|
November 26, 2024
|
|
CASSCF Optimization?
|
|
3
|
536
|
November 15, 2024
|
|
Qcprog.exe not found
|
|
3
|
413
|
November 12, 2024
|
|
TPDM is not correctly computed error
|
|
4
|
453
|
November 8, 2024
|
|
LOWDIN_POPULATION and HF
|
|
6
|
552
|
November 7, 2024
|
|
Temperature effect
|
|
1
|
414
|
November 5, 2024
|
|
CDFT: Spin Constraints
|
|
3
|
719
|
November 4, 2024
|
|
FileMan error: Error reading bytes in file FILE_SET_TMP_SS
|
|
4
|
618
|
November 4, 2024
|
|
Molecular Orbitals
|
|
2
|
408
|
November 1, 2024
|