|
Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
|
|
11
|
2682
|
January 27, 2024
|
|
Identify type of interactions from NCI plots
|
|
1
|
596
|
January 25, 2024
|
|
Why Q-chem does not consider FOLLOW_OVERLAP setting
|
|
1
|
566
|
January 21, 2024
|
|
TDDFT Optimization using M06-2X
|
|
4
|
2722
|
January 21, 2024
|
|
How to restart a TD ADC(2) calculation
|
|
1
|
750
|
January 19, 2024
|
|
Documentation of SOC for EOM-CC
|
|
10
|
1093
|
January 19, 2024
|
|
Charge/Spin combination error CDFT-CI
|
|
3
|
703
|
January 12, 2024
|
|
Strange Phenomenon for Geometry Optimization
|
|
9
|
788
|
January 12, 2024
|
|
Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
|
|
5
|
1156
|
January 10, 2024
|
|
Anharmonic freq
|
|
5
|
755
|
January 5, 2024
|
|
MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
|
|
14
|
1364
|
January 5, 2024
|
|
FODFT run failure
|
|
2
|
644
|
December 22, 2023
|
|
Optimise in the prescence of an electric field
|
|
2
|
857
|
December 22, 2023
|
|
Dimer system optimization
|
|
1
|
672
|
December 20, 2023
|
|
Generation of NDOs and queries about NTOs
|
|
12
|
1469
|
December 19, 2023
|
|
FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
|
|
6
|
1393
|
December 18, 2023
|
|
Bonded ALMO-EDA for high spin state
|
|
1
|
620
|
December 15, 2023
|
|
CDFT-CI couplings
|
|
1
|
715
|
December 8, 2023
|
|
Meaning of quadrupole field components in $multipole_field
|
|
3
|
1318
|
December 8, 2023
|
|
What is included in the optical rotation tensor?
|
|
0
|
637
|
December 8, 2023
|
|
Facing problem with Imaginary frequency
|
|
4
|
1676
|
November 23, 2023
|
|
Strange errors in batch jobs
|
|
12
|
940
|
November 22, 2023
|
|
SMD Solvation Model
|
|
2
|
775
|
November 19, 2023
|
|
Symmetry of EOM-EE(EA)-CCSD
|
|
9
|
3340
|
November 17, 2023
|
|
Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
|
|
18
|
3199
|
November 17, 2023
|
|
Double hybrid density functional for excited state
|
|
2
|
652
|
November 16, 2023
|
|
Negative contribution in RAS-SF wavefunction decomposition
|
|
1
|
615
|
November 2, 2023
|
|
Could not open file for read/write in NewFileMan
|
|
2
|
648
|
November 16, 2023
|
|
Problem with generating cube density files
|
|
7
|
1103
|
November 14, 2023
|
|
MECP between the T2 and T3 states
|
|
1
|
582
|
November 14, 2023
|