diff --git a/src/fci_tc_bi/scripts_fci_tc/h2o.sh b/src/fci_tc_bi/scripts_fci_tc/h2o.sh index d0afca30..697beeb5 100644 --- a/src/fci_tc_bi/scripts_fci_tc/h2o.sh +++ b/src/fci_tc_bi/scripts_fci_tc/h2o.sh @@ -23,10 +23,10 @@ cd $StartDir ############################################################################ #### EXAMPLE OF SCRIPT TO RUN A CIPSI CALCULATION ON 5 STATES ON THE Ne^+ CATION -#### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS +#### USING NATURAL ORBITALS OF A SMALL CIPSI AS MOS #### ALL STATES WILL HAVE THE SAME SPIN SIMETRY : A DOUBLET -####### YOU PUT THE PATH TO YOUR +####### YOU PUT THE PATH TO YOUR QP_ROOT=/home_lct/eginer/programs/qp2 source ${QP_ROOT}/quantum_package.rc ####### YOU LOAD SOME LIBRARIES diff --git a/src/tc_bi_ortho/h_mat_triple.irp.f b/src/tc_bi_ortho/h_mat_triple.irp.f index 4c8c107a..6f5697a2 100644 --- a/src/tc_bi_ortho/h_mat_triple.irp.f +++ b/src/tc_bi_ortho/h_mat_triple.irp.f @@ -325,7 +325,7 @@ end subroutine triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot) use bitmasks BEGIN_DOC -! for triple excitation +! for triple excitation !! !! WARNING !! !