From c0bd9c59c6c16cf528aace9bf63d238597d531de Mon Sep 17 00:00:00 2001
From: EnzoMonino <enzo.monino@irsamc.ups-tlse.fr>
Date: Wed, 4 Nov 2020 10:05:19 +0100
Subject: [PATCH] input and output of SF-TDDFT

---
 output/be_b3lyp.inp  | 23 +++++++++++++++++++++++
 output/be_bhhlyp.inp | 23 +++++++++++++++++++++++
 output/be_blyp.inp   | 23 +++++++++++++++++++++++
 3 files changed, 69 insertions(+)
 create mode 100644 output/be_b3lyp.inp
 create mode 100644 output/be_bhhlyp.inp
 create mode 100644 output/be_blyp.inp

diff --git a/output/be_b3lyp.inp b/output/be_b3lyp.inp
new file mode 100644
index 0000000..d7ac0ec
--- /dev/null
+++ b/output/be_b3lyp.inp
@@ -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
diff --git a/output/be_bhhlyp.inp b/output/be_bhhlyp.inp
new file mode 100644
index 0000000..f73dc50
--- /dev/null
+++ b/output/be_bhhlyp.inp
@@ -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
diff --git a/output/be_blyp.inp b/output/be_blyp.inp
new file mode 100644
index 0000000..d4d5c1c
--- /dev/null
+++ b/output/be_blyp.inp
@@ -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