|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
641
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
386
|
December 22, 2023
|
|
Optimise in the prescence of an electric field
|
|
2
|
490
|
December 22, 2023
|
|
QC_MD VIBRATIONAL spectra
|
|
1
|
411
|
December 21, 2023
|
|
Dimer system optimization
|
|
1
|
452
|
December 20, 2023
|
|
Generation of NDOs and queries about NTOs
|
|
12
|
709
|
December 19, 2023
|
|
FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
|
|
6
|
763
|
December 18, 2023
|
|
Bonded ALMO-EDA for high spin state
|
|
1
|
451
|
December 15, 2023
|
|
CDFT-CI couplings
|
|
1
|
454
|
December 8, 2023
|
|
Meaning of quadrupole field components in $multipole_field
|
|
3
|
766
|
December 8, 2023
|
|
What is included in the optical rotation tensor?
|
|
0
|
420
|
December 8, 2023
|
|
Facing problem with Imaginary frequency
|
|
4
|
748
|
November 23, 2023
|
|
Strange errors in batch jobs
|
|
12
|
518
|
November 22, 2023
|
|
How to troubleshoot artifical negative frequencies
|
|
5
|
872
|
November 20, 2023
|
|
SMD Solvation Model
|
|
2
|
473
|
November 19, 2023
|
|
Symmetry of EOM-EE(EA)-CCSD
|
|
9
|
2460
|
November 17, 2023
|
|
Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
|
|
18
|
2255
|
November 17, 2023
|
|
Double hybrid density functional for excited state
|
|
2
|
430
|
November 16, 2023
|
|
Negative contribution in RAS-SF wavefunction decomposition
|
|
1
|
430
|
November 2, 2023
|
|
Could not open file for read/write in NewFileMan
|
|
2
|
445
|
November 16, 2023
|
|
Problem with generating cube density files
|
|
7
|
620
|
November 14, 2023
|
|
MECP between the T2 and T3 states
|
|
1
|
388
|
November 14, 2023
|
|
For two identical atoms, how to use an all electron basis set for one atom and a pseudopotential(ECP) for the other atom
|
|
1
|
556
|
November 13, 2023
|
|
Unreasonable geometry of E-stillbene with DFT
|
|
11
|
451
|
November 13, 2023
|
|
Convergence fails when calculating integrals of charge transfer between more than two molecules
|
|
7
|
471
|
November 11, 2023
|
|
Errors with jobs run on quaternary basis sets
|
|
3
|
390
|
November 10, 2023
|
|
How to compute Two-photon absorption cross-sections with ADC(2)/ADC(3) methods?
|
|
9
|
977
|
November 10, 2023
|
|
How to generate NTO cube files for EOM-EE calculations?
|
|
2
|
603
|
November 9, 2023
|
|
M06-2X for Li ion
|
|
3
|
455
|
November 8, 2023
|
|
NTO analysis of diabatic states
|
|
7
|
492
|
November 7, 2023
|