Hello everyone! I’m a beginner on sapt calculations with psi4. I’ve been trying to compute the interaction energy between a graphene sheet and cationic lithium.
The calculations goes well up to the point when it starts the sapt0 analysis. It turns out that psi4 stops without indicating any reason for that. What am I missing?
Here’s my input file
memory 10000mb
molecule {
0 1
C 4.35472 -4.52343 0.00001
C 3.25459 -5.36960 0.00000
C 1.89738 -4.84799 -0.00000
C 1.71212 -3.40856 0.00001
C 2.85513 -2.52943 0.00000
C 4.19882 -3.07783 0.00001
C 0.75675 -5.69752 -0.00001
C 0.38012 -2.86180 -0.00002
C -0.76300 -3.73731 0.00001
C -0.56608 -5.17519 0.00000
C -1.74008 -6.03298 0.00001
C -3.02295 -5.50333 0.00003
C -3.24984 -4.06716 0.00003
C -2.09586 -3.18702 0.00001
C 2.66845 -1.10171 0.00002
C 0.18957 -1.42732 0.00006
C -2.28836 -1.76008 0.00003
C -4.55586 -3.50412 0.00004
C -4.76493 -2.09735 0.00003
C 5.31260 -2.19340 0.00002
C 5.14719 -0.78083 0.00001
C 3.80799 -0.22155 -0.00000
C 1.33090 -0.54948 -0.00005
C -1.14131 -0.87785 -0.00005
C -3.61813 -1.20789 0.00001
C 3.61813 1.20789 0.00001
C 1.14131 0.87784 0.00005
C -1.33090 0.54948 0.00005
C -3.80799 0.22155 0.00000
C -6.09480 -1.50955 0.00002
C -6.27752 -0.13372 -0.00001
C 6.27752 0.13372 0.00000
C 6.09480 1.50955 -0.00001
C 4.76493 2.09735 -0.00001
C 2.28836 1.76008 -0.00002
C -0.18957 1.42732 -0.00006
C -2.66846 1.10171 -0.00003
C -5.14719 0.78083 -0.00003
C 4.55586 3.50412 -0.00000
C 2.09586 3.18702 0.00000
C -0.38011 2.86180 0.00001
C -2.85513 2.52943 -0.00002
C -5.31260 2.19340 -0.00004
C 3.24984 4.06716 -0.00000
C 0.76300 3.73731 -0.00001
C -1.71212 3.40856 -0.00002
C -4.19882 3.07783 -0.00004
C 3.02295 5.50333 0.00001
C 0.56608 5.17519 0.00000
C -1.89738 4.84799 -0.00002
C -4.35472 4.52343 -0.00004
C 1.74008 6.03298 0.00003
C -0.75675 5.69752 0.00000
C -3.25459 5.36960 -0.00002
H -1.58993 -7.11848 0.00001
H 0.90113 -6.78448 -0.00001
H 5.36987 -4.93613 0.00001
H 3.39303 -6.45665 -0.00001
H -3.89513 -6.16676 0.00003
H -6.95980 -2.18231 0.00004
H -7.28815 0.28994 -0.00000
H 7.28815 -0.28994 0.00001
H 6.95980 2.18231 -0.00002
H 6.32613 -2.61185 0.00002
H -5.42500 -4.17265 0.00005
H -6.32613 2.61185 -0.00005
H 5.42500 4.17265 -0.00001
H 3.89513 6.16676 0.00002
H -5.36987 4.93613 -0.00005
H 1.58993 7.11848 0.00004
H -0.90113 6.78448 0.00003
H -3.39303 6.45665 -0.00002
--
1 1
Li 0.00000 0.00000 1.0000
units angstrom
no_reorient
no_com
}
set {
basis jun-cc-pVDZ
df_basis_scf DEF2-QZVPP-JKFIT
scf_type df
guess sad
freeze_core True
}
energy('sapt0')
The very end of my output file is
*** tstop() called on MRleedmol at Tue Mar 20 14:28:55 2018
Module time:
user time = 791.71 seconds = 13.20 minutes
system time = 30.09 seconds = 0.50 minutes
total time = 822 seconds = 13.70 minutes
Total time:
user time = 10257.05 seconds = 170.95 minutes
system time = 195.74 seconds = 3.26 minutes
total time = 10597 seconds = 176.62 minutes
=> Loading Basis Set <=
Name: (JUN-CC-PVDZ AUX)
Role: RIFIT
Keyword: DF_BASIS_SAPT
atoms 1-54 entry C line 99 file ~/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs
atoms 55-72 entry H line 29 file ~/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs
atoms 73 entry LI line 89 file ~/psi4conda/share/psi4/basis/def2-qzvpp-ri.gbs
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// SAPT0 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on MRleedmol
*** at Tue Mar 20 14:28:56 2018