PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-05-06 07:05:33 +02:00
Code Releases Activity

random commit

Browse Source
This commit is contained in:
Loris Burth 2025-04-22 15:55:34 +02:00
parent 6923346123
commit fb284a1996
4 changed files with 1066 additions and 1618 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

63
input/basis_psi4
View File

@ -0,0 +1,63 @@
****
C 0
S 10 1.00
8.236000E+03 5.310000E-04
1.235000E+03 4.108000E-03
2.808000E+02 2.108700E-02
7.927000E+01 8.185300E-02
2.559000E+01 2.348170E-01
8.997000E+00 4.344010E-01
3.319000E+00 3.461290E-01
9.059000E-01 3.937800E-02
3.643000E-01 -8.983000E-03
1.285000E-01 2.385000E-03
S 10 1.00
8.236000E+03 -1.130000E-04
1.235000E+03 -8.780000E-04
2.808000E+02 -4.540000E-03
7.927000E+01 -1.813300E-02
2.559000E+01 -5.576000E-02
8.997000E+00 -1.268950E-01
3.319000E+00 -1.703520E-01
9.059000E-01 1.403820E-01
3.643000E-01 5.986840E-01
1.285000E-01 3.953890E-01
S 1 1.00
9.059000E-01 1.000000E+00
S 1 1.00
1.285000E-01 1.000000E+00
P 5 1.00
1.871000E+01 1.403100E-02
4.133000E+00 8.686600E-02
1.200000E+00 2.902160E-01
3.827000E-01 5.010080E-01
1.209000E-01 3.434060E-01
P 1 1.00
3.827000E-01 1.000000E+00
P 1 1.00
1.209000E-01 1.000000E+00
D 1 1.00
1.097000E+00 1.000000E+00
D 1 1.00
3.180000E-01 1.000000E+00
F 1 1.00
7.610000E-01 1.000000E+00
****
H 0
S 5 1.00
3.387000E+01 6.068000E-03
5.095000E+00 4.530800E-02
1.159000E+00 2.028220E-01
3.258000E-01 5.039030E-01
1.027000E-01 3.834210E-01
S 1 1.00
3.258000E-01 1.000000E+00
S 1 1.00
1.027000E-01 1.000000E+00
P 1 1.00
1.407000E+00 1.000000E+00
P 1 1.00
3.880000E-01 1.000000E+00
D 1 1.00
1.057000E+00 1.000000E+00
****

6
input/methods
View File

@ -1,5 +1,5 @@
# RHF UHF GHF ROHF HFB cRHF
T F F F F F
F F F F F T
# MP2 MP3
F F
# CCD pCCD DCD CCSD CCSD(T)
@ -18,7 +18,7 @@
F F F F
# G0T0eh evGTeh qsGTeh
F F F
# cG0W0
T
# cG0W0 cG0F2
F F
# Rtest Utest Gtest
F F F

6
input/options
View File

@ -1,7 +1,5 @@
# HF: maxSCF thresh DIIS guess mix shift stab search
1000 0.00001 5 1 0.0 0.0 F F
# CAP: eta
0.0015
1000 0.00000001 5 1 0.0 0.0 F F
# MP: reg
F
# CC: maxSCF thresh DIIS
@ -11,7 +9,7 @@
# GF: maxSCF thresh DIIS lin eta renorm reg
256 0.00001 5 F 0.0 0 F
# GW: maxSCF thresh DIIS lin eta TDA_W reg
256 0.00001 5 F 0.0 F F
256 0.00001 1 F 0.0 F F
# GT: maxSCF thresh DIIS lin eta TDA_T reg
256 0.00001 5 F 0.0 F F
# ACFDT: AC Kx XBS

2609
int/CAP.dat
View File

File diff suppressed because it is too large Load Diff