|
Regarding SAPT Calculation in Psi4
|
|
2
|
1107
|
January 8, 2021
|
|
SAPT_DFT segmentation error
|
|
6
|
893
|
December 1, 2020
|
|
PSI SAP0 Calculation -- ignore delta-HF calculations
|
|
1
|
580
|
November 19, 2020
|
|
Basis set SAPT0
|
|
3
|
729
|
November 17, 2020
|
|
PSI4 Error in memory
|
|
9
|
2406
|
October 13, 2020
|
|
Problem with SAPT calculations for platinum complexes
|
|
11
|
1144
|
October 7, 2020
|
|
The calculation of SAPT2+ fail, Fatal Error: PSIO Error
|
|
8
|
1733
|
October 7, 2020
|
|
SAPT2+(3)dMP2 unspecified charge
|
|
2
|
640
|
October 3, 2020
|
|
Error in Rigid SAPT(0) Scan using Z-Matrix
|
|
9
|
732
|
November 6, 2020
|
|
SAPT(0) Calculation for transition metal interaction
|
|
3
|
1225
|
August 13, 2020
|
|
Comparison of charge transfer energy according to SAPT0 with NBO
|
|
3
|
805
|
September 20, 2020
|
|
Is there any wrong with the calculation about SAPT?Thank you for your help!
|
|
2
|
925
|
July 11, 2020
|
|
Question about SAPT's energy contributions
|
|
3
|
1073
|
July 1, 2020
|
|
SAPT0 calculation with ZORA for platinum metal complexes
|
|
4
|
1184
|
August 27, 2020
|
|
Error in SAPT calculation
|
|
13
|
912
|
June 17, 2020
|
|
SCF doesn't convergence
|
|
6
|
1943
|
August 10, 2020
|
|
Wrong with energy decomposition
|
|
7
|
1289
|
August 9, 2020
|
|
Publication of SAPT module
|
|
3
|
586
|
May 22, 2020
|
|
F-SAPT fatal error: DFHelper:put_tensor: write error
|
|
1
|
1101
|
May 21, 2020
|
|
FSAPT Error: A, B, and C are bonded?! 3c-2e bonds are not cool
|
|
2
|
628
|
May 2, 2020
|
|
Error for sapt dmp2 calculation
|
|
7
|
834
|
April 22, 2020
|
|
When I used psi4 for sapt calculation, the calculation was interrupted?
|
|
9
|
3808
|
April 6, 2020
|
|
SAPT0 with bsse_type=['cp'] is not working
|
|
7
|
1013
|
March 30, 2020
|
|
How does Psi4 accelerate the convergence of the CPHF equations in the computation of E20indr?
|
|
4
|
732
|
April 5, 2020
|
|
sSAPT0 issues: out of disk
|
|
5
|
7105
|
January 21, 2020
|
|
SAPT (DFT) m062x
|
|
3
|
1526
|
November 20, 2019
|
|
SAPT PSIO Error - Scratch to Blame?
|
|
2
|
977
|
January 13, 2020
|
|
Unbelievable induction energy in SAPT0
|
|
4
|
958
|
November 4, 2019
|
|
Fatal Error: A Matrix is not SPD
|
|
9
|
2543
|
December 28, 2019
|
|
Troubles in SAPT calculation
|
|
1
|
690
|
October 28, 2019
|