SAPT(0) Calculation for transition metal interaction
|
|
3
|
1098
|
August 13, 2020
|
Comparison of charge transfer energy according to SAPT0 with NBO
|
|
3
|
743
|
September 20, 2020
|
Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
|
|
4
|
748
|
July 14, 2020
|
Is there any wrong with the calculation about SAPT?Thank you for your help!
|
|
2
|
836
|
July 11, 2020
|
Question about SAPT's energy contributions
|
|
3
|
965
|
July 1, 2020
|
SAPT0 calculation with ZORA for platinum metal complexes
|
|
4
|
1078
|
August 27, 2020
|
Error in SAPT calculation
|
|
13
|
838
|
June 17, 2020
|
SCF doesn't convergence
|
|
6
|
1597
|
August 10, 2020
|
Wrong with energy decomposition
|
|
7
|
1122
|
August 9, 2020
|
Publication of SAPT module
|
|
3
|
551
|
May 22, 2020
|
F-SAPT fatal error: DFHelper:put_tensor: write error
|
|
1
|
1002
|
May 21, 2020
|
FSAPT Error: A, B, and C are bonded?! 3c-2e bonds are not cool
|
|
2
|
596
|
May 2, 2020
|
Error for sapt dmp2 calculation
|
|
7
|
771
|
April 22, 2020
|
When I used psi4 for sapt calculation, the calculation was interrupted?
|
|
9
|
3690
|
April 6, 2020
|
SAPT0 with bsse_type=['cp'] is not working
|
|
7
|
927
|
March 30, 2020
|
How does Psi4 accelerate the convergence of the CPHF equations in the computation of E20indr?
|
|
4
|
691
|
April 5, 2020
|
sSAPT0 issues: out of disk
|
|
5
|
6935
|
January 21, 2020
|
SAPT (DFT) m062x
|
|
3
|
1436
|
November 20, 2019
|
SAPT PSIO Error - Scratch to Blame?
|
|
2
|
922
|
January 13, 2020
|
Unbelievable induction energy in SAPT0
|
|
4
|
889
|
November 4, 2019
|
Fatal Error: A Matrix is not SPD
|
|
9
|
2357
|
December 28, 2019
|
Troubles in SAPT calculation
|
|
1
|
656
|
October 28, 2019
|
DLU solver did not converge
|
|
0
|
657
|
October 27, 2019
|
F-SAPT error (Fatal Error: Monomer A: A Matrix is not SPD)
|
|
1
|
827
|
October 22, 2019
|
Is SAPT energy the hydrogen bond energy?
|
|
2
|
878
|
October 16, 2019
|
Running I-SAPT with molecule created "from_array"
|
|
1
|
1100
|
October 7, 2019
|
57/5000 I work transition metals dimer. psi4 missing the number of electrons
|
|
7
|
827
|
December 3, 2019
|
'Failed to converge' in sapt calculation
|
|
7
|
2356
|
September 19, 2019
|
About SAPT (DFT)
|
|
3
|
1800
|
September 16, 2019
|
The total binding energy in SAPT energy decomposition turns out to be positive
|
|
7
|
1866
|
September 3, 2019
|