PTEROSOR/sfBSE
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

input and output of SF-TDDFT

Browse Source
This commit is contained in:
EnzoMonino 2020-11-04 10:05:19 +01:00
parent 0f9a7a5328
commit c0bd9c59c6
3 changed files with 69 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

23
output/be_b3lyp.inp Normal file
View File

@ -0,0 +1,23 @@
$comment
SF-BLYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
$end

23
output/be_bhhlyp.inp Normal file
View File

@ -0,0 +1,23 @@
$comment
SF-BLYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
$end

23
output/be_blyp.inp Normal file
View File

@ -0,0 +1,23 @@
$comment
SF-BLYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = 6-31G
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
$end