|
Two particle density matrix from ccsd(t) calculation
|
|
7
|
901
|
January 13, 2025
|
|
G_tensor questions - units, magnitude, $gauge_origin
|
|
3
|
422
|
January 9, 2025
|
|
Fdiff method doubt
|
|
3
|
298
|
January 9, 2025
|
|
Regarding Antiferromagnetically coupled states in DODFT
|
|
2
|
333
|
January 6, 2025
|
|
How to run again the stopped calculation
|
|
10
|
1395
|
January 2, 2025
|
|
Regarding FODFT
|
|
4
|
372
|
January 2, 2025
|
|
Understanding TDDFT output - transition moment and oscillator strength
|
|
2
|
1155
|
December 22, 2024
|
|
Relax PES scan in Q chem
|
|
9
|
460
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals 2
|
|
1
|
392
|
December 18, 2024
|
|
Failed to evaluate Schwarz integrals
|
|
9
|
602
|
December 17, 2024
|
|
Unexpected high value for coupling in AIFDEM calculation
|
|
7
|
415
|
December 16, 2024
|
|
ADC(2) fails with libvmm::bad_vm_state
|
|
11
|
428
|
December 13, 2024
|
|
GDM Line Search Overstep
|
|
2
|
506
|
December 13, 2024
|
|
Energy inconsistent
|
|
4
|
397
|
December 6, 2024
|
|
NACs for highly excited states with EOM-CCSD
|
|
3
|
400
|
December 6, 2024
|
|
How to obtain electronic coupling using Boysov and Edmiston-Ruedenberg method
|
|
2
|
357
|
December 6, 2024
|
|
Regarding Convergence in CDFT-CI
|
|
4
|
549
|
December 4, 2024
|
|
Printing hessian and delocalized internal coordinates
|
|
6
|
532
|
December 3, 2024
|
|
Constrained geometry optimization does not converge
|
|
2
|
475
|
December 2, 2024
|
|
CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1
|
|
4
|
404
|
December 1, 2024
|
|
Issues with CDFT analytical gradients
|
|
2
|
395
|
November 27, 2024
|
|
Calculating electrostatic potential using "ESPGrid" file
|
|
5
|
694
|
November 26, 2024
|
|
QM calculation error
|
|
1
|
557
|
November 26, 2024
|
|
QM/MM calculation error
|
|
3
|
414
|
November 26, 2024
|
|
Unavailability of EOM-EA-CC(2,3) and doubt about EOM-EA-CCSDT method
|
|
3
|
386
|
November 26, 2024
|
|
CASSCF Optimization?
|
|
3
|
436
|
November 15, 2024
|
|
Qcprog.exe not found
|
|
3
|
351
|
November 12, 2024
|
|
TPDM is not correctly computed error
|
|
4
|
386
|
November 8, 2024
|
|
LOWDIN_POPULATION and HF
|
|
6
|
449
|
November 7, 2024
|
|
Temperature effect
|
|
1
|
348
|
November 5, 2024
|