CASCI keywords improved

CHANGELOG

-MOKIT 1.2.4 (Jun 21, 2022)
+MOKIT 1.2.4 (Jun 22, 2022)
 ------------------------
 * automatically change tPBE to T:PBE for OpenMolcas>=22.02
 * improve DMRG keywords using OpenMolcas+QCMaquis

README.md

@@ -34,7 +34,7 @@ the users are still required to have practical experiences of quantum chemistry
 computations (e.g. familiar with routine DFT calculations in Gaussian). You are
 encouraged to learn how to use Gaussian if you are a fresh hand.
 
-Jun 21, 2022
+Jun 22, 2022
 
 Installation
 ------------

README_zh.md

@@ -35,7 +35,7 @@ or
 您是一名量化新手，强烈建议先学习并熟练使用Gaussian软件做常规计算，否则很可能难以
 正确理解MOKIT的输出内容，或做出错误解读。
 
-2022年6月21号
+2022年6月22号
 
 安装
 ----------

doc/cite_MOKIT.enw

 %0 Computer Program
 %A Zou Jingxiang
-%D Jun 21, 2022
+%D Jun 22, 2022
 %T Molecular Orbital Kit (MOKIT)
 %U https://gitlab.com/jxzou/mokit
 

doc/cite_MOKIT.ris

@@ -4,5 +4,5 @@ ET  - v1.2.4
 PY  - 2022
 TI  - Molecular Orbital Kit (MOKIT)
 UR  - https://gitlab.com/jxzou/mokit
-Y2  - Jun 21, 2022
+Y2  - Jun 22, 2022
 

lib/gaussian.py

@@ -117,9 +117,9 @@ def permute_orb(fchname, orb1, orb2):
   mo[:,orb2-1] = mo1.copy()
 
   ev = read_eigenvalues_from_fch(fchname, nif, 'a')
-  i = ev[orb1-1]
+  r = ev[orb1-1]
   ev[orb1-1] = ev[orb2-1]
-  ev[orb2-1] = i
+  ev[orb2-1] = r
 
   py2fch(fchname, nbf, nif, mo, 'a', ev, False)
 

src/automr.f90

@@ -27,7 +27,7 @@ program main
 
  select case(TRIM(fname))
  case('-v', '-V', '--version')
-  write(iout,'(A)') 'AutoMR 1.2.4 :: MOKIT, release date: 2022-Jun-21'
+  write(iout,'(A)') 'AutoMR 1.2.4 :: MOKIT, release date: 2022-Jun-22'
   stop
  case('-h','-help','--help')
   write(iout,'(/,A)')  "Usage: automr [gjfname] >& [outname]"

src/do_cas.f90

@@ -381,15 +381,7 @@ subroutine do_cas(scf)
   call delete_file(mklname)
   if(casscf_force) i = system("sed -i '3,3s/TightSCF/TightSCF EnGrad/' "//TRIM(inpname))
 
-  write(buf,'(A)') TRIM(inpname)//' >'//TRIM(outname)//" 2>&1"
-  write(6,'(A)') '$$ORCA '//TRIM(buf)
-  i = system(TRIM(orca_path)//' '//TRIM(buf))
-  if(i /= 0) then
-   write(6,'(/,A)') 'ERROR in subroutine do_cas: ORCA CASCI/CASSCF job failed.'
-   write(6,'(A)') 'Please open file '//TRIM(outname)//' and check.'
-   stop
-  end if
-
+  call submit_orca_job(inpname)
   call copy_file(fchname, casnofch, .false.) ! make a copy to save NOs
   if(scf) then ! CASSCF
    orbname = TRIM(proname)//'.gbw'
@@ -704,19 +696,7 @@ subroutine prt_cas_script_into_py(pyname, gvb_fch, scf)
  end if
 
  write(fid2,'(A,I0)') 'mc.fcisolver.spin = ', nacta-nactb
-
- if(hardwfn) then
-  write(fid2,'(A,I0,A)') 'mc.fix_spin_(ss=',nacta-nactb,')'
-  write(fid2,'(A)') 'mc.fcisolver.max_cycle = 200'
- else if(crazywfn) then
-  write(fid2,'(A,I0,A)') 'mc.fix_spin_(ss=',nacta-nactb,')'
-  write(fid2,'(A)') 'mc.fcisolver.level_shift = 0.2'
-  write(fid2,'(A)') 'mc.fcisolver.pspace_size = 1200'
-  write(fid2,'(A)') 'mc.fcisolver.max_space = 100'
-  write(fid2,'(A)') 'mc.fcisolver.max_cycle = 300'
- else
-  write(fid2,'(A)') 'mc.fcisolver.max_cycle = 100'
- end if
+ call prt_hard_or_crazy_casci_pyscf(fid2, nacta-nactb, hardwfn, crazywfn)
 
  ! For DMRG-CASCI/CASSCF, both the original MOs and NOs will be saved/punched.
  ! Since DMRG is not invariant to unitary rotations of orbitals, I hope the
@@ -959,7 +939,7 @@ end subroutine prt_cas_molcas_inp
 ! print CASCI/CASSCF keywords in to a given ORCA .inp file
 subroutine prt_cas_orca_inp(inpname, scf)
  use mol, only: nacte, nacto
- use mr_keyword, only: mem, nproc, dkh2_or_x2c, RI, RIJK_bas
+ use mr_keyword, only: mem, nproc, dkh2_or_x2c, RI,RIJK_bas, hardwfn, crazywfn
  implicit none
  integer :: i, fid1, fid2, RENAME
  character(len=240) :: buf, inpname1
@@ -995,6 +975,7 @@ subroutine prt_cas_orca_inp(inpname, scf)
   write(fid2,'(A,I0)') ' norb ', nacto
   write(fid2,'(A)') ' maxiter 200'
   write(fid2,'(A)') ' ActOrbs NatOrbs'
+  call prt_hard_or_crazy_casci_orca(fid2, hardwfn, crazywfn)
  else ! CASCI
   write(fid2,'(A)') '%mrci'
   write(fid2,'(A)') ' tsel 0.0'
@@ -1021,7 +1002,6 @@ subroutine prt_cas_orca_inp(inpname, scf)
  close(fid1,status='delete')
  close(fid2)
  i = RENAME(TRIM(inpname1), TRIM(inpname))
- return
 end subroutine prt_cas_orca_inp
 
 ! print CASCI/CASSCF keywords into a given Molpro input file
@@ -1698,3 +1678,46 @@ subroutine prt_molcas_cas_para(fid, dmrg, nevpt, chemps2, CIonly, inpname)
  if(dmrg) write(fid,'(A)') 'EndOOptimizationSettings'
 end subroutine prt_molcas_cas_para
 
+! print PySCF FCI solver keywords
+subroutine prt_hard_or_crazy_casci_pyscf(fid, nopen, hardwfn, crazywfn)
+ implicit none
+ integer, intent(in) :: fid, nopen
+ real(kind=8) :: ss
+ logical, intent(in) :: hardwfn, crazywfn
+
+ if(hardwfn) then
+  write(fid,'(A)') 'mc.fcisolver.pspace_size = 900'
+  write(fid,'(A)') 'mc.fcisolver.max_cycle = 400'
+ else if(crazywfn) then
+  ss = DBLE(nopen)*0.5d0
+  ss = ss*(ss+1d0)
+  write(fid,'(A,F7.3,A)') 'mc.fix_spin_(ss=',ss,')'
+  write(fid,'(A)') 'mc.fcisolver.level_shift = 0.2'
+  write(fid,'(A)') 'mc.fcisolver.pspace_size = 1400'
+  write(fid,'(A)') 'mc.fcisolver.max_space = 100'
+  write(fid,'(A)') 'mc.fcisolver.max_cycle = 600'
+ else
+  write(fid,'(A)') 'mc.fcisolver.max_cycle = 200'
+ end if
+end subroutine prt_hard_or_crazy_casci_pyscf
+
+! print PySCF FCI solver keywords
+subroutine prt_hard_or_crazy_casci_orca(fid, hardwfn, crazywfn)
+ implicit none
+ integer, intent(in) :: fid
+ logical, intent(in) :: hardwfn, crazywfn
+
+ write(fid,'(A)') ' CI'
+ if(hardwfn) then
+  write(fid,'(A)') '  MaxIter 400'
+  write(fid,'(A)') '  NGuessMat 1000'
+ else if(crazywfn) then
+  write(fid,'(A)') '  MaxIter 600'
+  write(fid,'(A)') '  NGuessMat 1500'
+ else
+  write(fid,'(A)') '  MaxIter 200'
+ end if
+
+ write(fid,'(A)') ' end'
+end subroutine prt_hard_or_crazy_casci_orca
+

src/do_mrcc.f90

@@ -54,10 +54,7 @@ subroutine do_mrcc()
   ! if bgchg = .True., .inp and .mkl file will be updated
   call mkl2gbw(mklname)
   call delete_file(mklname)
-  string = TRIM(inpname)//' >'//TRIM(outname)//" 2>&1"
-  write(iout,'(A)') '$ORCA '//TRIM(string)
-
-  i = system(TRIM(orca_path)//' '//TRIM(string))
+  call submit_orca_job(inpname)
  case('nwchem')
   ! call prt_mrcc_nwchem_inp(inpname)
  case default

src/do_mrpt2.f90

@@ -203,7 +203,7 @@ subroutine do_mrpt2()
    ! if bgchg = .True., .inp and .mkl file will be updated
    call mkl2gbw(mklname)
    call delete_file(mklname)
-   i = system(TRIM(orca_path)//' '//TRIM(inpname)//' >'//TRIM(outname)//" 2>&1")
+   call submit_orca_job(inpname)
 
   case('bdf')
    call check_exe_exist(bdf_path)
@@ -298,7 +298,7 @@ subroutine do_mrpt2()
    ! if bgchg = .True., .inp and .mkl file will be updated
    call mkl2gbw(mklname)
    call delete_file(mklname)
-   i = system(TRIM(orca_path)//' '//TRIM(inpname)//' >'//TRIM(outname)//" 2>&1")
+   call submit_orca_job(inpname)
   end select
 
  else if(mrmp2) then ! CASSCF-MRMP2
@@ -605,7 +605,7 @@ subroutine prt_nevpt2_orca_inp(inpname)
  use print_id, only: iout
  use mol, only: nacte, nacto
  use mr_keyword, only: mem, nproc, X2C, CIonly, RI, RIJK_bas, F12, F12_cabs, &
-  FIC, DLPNO
+  FIC, DLPNO, hardwfn, crazywfn
  implicit none
  integer :: i, fid1, fid2, RENAME
  character(len=240) :: buf, inpname1
@@ -642,6 +642,8 @@ subroutine prt_nevpt2_orca_inp(inpname)
  write(fid2,'(A,I0)') ' nel ', nacte
  write(fid2,'(A,I0)') ' norb ', nacto
  write(fid2,'(A,I0)') ' maxiter 1'
+ call prt_hard_or_crazy_casci_orca(fid2, hardwfn, crazywfn)
+
  if(FIC) then
   if(DLPNO) then
    write(fid2,'(A)') ' PTMethod DLPNO_NEVPT2'
@@ -678,7 +680,7 @@ subroutine prt_caspt2_orca_inp(inpname)
  use print_id, only: iout
  use mol, only: nacte, nacto
  use mr_keyword, only: mem, nproc, caspt2k, DKH2, X2C, CIonly, RI, &
-  RIJK_bas
+  RIJK_bas, hardwfn, crazywfn
  implicit none
  integer :: i, fid1, fid2, RENAME
  character(len=240) :: buf, inpname1
@@ -721,6 +723,8 @@ subroutine prt_caspt2_orca_inp(inpname)
  write(fid2,'(A,I0)') ' nel ', nacte
  write(fid2,'(A,I0)') ' norb ', nacto
  write(fid2,'(A,I0)') ' maxiter 1'
+ call prt_hard_or_crazy_casci_orca(fid2, hardwfn, crazywfn)
+
  if(caspt2k) then
   write(fid2,'(A)') ' PTMethod FIC_CASPT2K'
  else
@@ -805,19 +809,7 @@ subroutine prt_nevpt2_script_into_py(pyname)
   write(fid2,'(A,I0,A)') 'mc.fcisolver.memory = ', CEILING(DBLE(mem)/2.0d0), ' # GB'
  end if
 
- if(hardwfn) then
-  write(fid2,'(A,I0,A)') 'mc.fix_spin_(ss=',nacta-nactb,')'
-  write(fid2,'(A)') 'mc.fcisolver.max_cycle = 200'
- else if(crazywfn) then
-  write(fid2,'(A,I0,A)') 'mc.fix_spin_(ss=',nacta-nactb,')'
-  write(fid2,'(A)') 'mc.fcisolver.level_shift = 0.2'
-  write(fid2,'(A)') 'mc.fcisolver.pspace_size = 1200'
-  write(fid2,'(A)') 'mc.fcisolver.max_space = 100'
-  write(fid2,'(A)') 'mc.fcisolver.max_cycle = 300'
- else
-  write(fid2,'(A)') 'mc.fcisolver.max_cycle = 100'
- end if
-
+ call prt_hard_or_crazy_casci_pyscf(fid2, nacta-nactb, hardwfn, crazywfn)
  write(fid2,'(A)') 'mc.verbose = 5'
  write(fid2,'(A)') 'mc.kernel()'
  if(casci .or. casscf) then

src/do_sa_cas.f90

@@ -45,12 +45,8 @@ subroutine do_sa_cas()
   stop
  end if
 
- if(nacto > 15) then
-  casscf = .false.
- else
-  casscf = .true.
- end if
-
+ casscf = .true.
+ if(nacto > 15) casscf = .false.
  if(casscf) then
   data_string = 'SA-CASSCF'
   cas_prog = casscf_prog
@@ -77,6 +73,7 @@ subroutine do_sa_cas()
   inpname = hf_fch(1:i-1)//'_SA.inp'
   outname = hf_fch(1:i-1)//'_SA.out'
   call prt_sacas_orca_inp(inpname, hf_fch)
+  call submit_orca_job(inpname)
  case('gamess')
   inpname = hf_fch(1:i-1)//'_SA.inp'
   outname = hf_fch(1:i-1)//'_SA.gms'
@@ -86,7 +83,7 @@ subroutine do_sa_cas()
   outname = hf_fch(1:i-1)//'_SA.out'
   call prt_sacas_dalton_inp(inpname, hf_fch)
  case default
-  write(6,'(A)') 'Other CASSCF programs are not supported currently.'
+  write(6,'(A)') 'CASSCF_prog='//TRIM(cas_prog)//' unrecognized or unsupported.'
   stop
  end select
 
@@ -98,7 +95,7 @@ subroutine do_sa_cas()
  write(6,'(A)') 'Multi-root energies in SA-CASSCF(0 for ground state):'
  write(6,'(A,A)') REPEAT(' ',52),'E_ex/eV'
  write(6,'(A,I3,A,F16.8,A,F6.3)') 'State ',0,', E =',sa_cas_e(0),' a.u., <S**2> =',&
-                                   ci_mult(i)
+                                   ci_mult(0)
  do i = 1, nstate, 1
   write(6,'(A,I3,A,F16.8,A,F6.3,2X,F6.2)') 'State ',i,', E =',sa_cas_e(i),&
                                      ' a.u., <S**2> =', ci_mult(i), e_ev(i)
@@ -127,6 +124,7 @@ subroutine prt_sacas_script_into_py(pyname, gvb_fch)
   dkh2_or_x2c, RI, RIJK_bas, hf_fch, mixed_spin, nstate, nevpt2
  implicit none
  integer :: i, fid1, fid2, system, RENAME
+ real(kind=8) :: ss ! spin square S(S+1)
  character(len=21) :: RIJK_bas1
  character(len=240) :: buf, pyname1, cmofch
  character(len=240), intent(in) :: pyname, gvb_fch
@@ -214,18 +212,11 @@ subroutine prt_sacas_script_into_py(pyname, gvb_fch)
  write(fid2,'(A,I0,A)') 'mc.max_memory = ', mem*800, ' # MB'
  write(fid2,'(A)') 'mc.max_cycle = 200'
  write(fid2,'(A,I0)') 'mc.fcisolver.spin = ', nacta-nactb
- if(.not. mixed_spin) write(fid2,'(A,I0,A)') 'mc.fix_spin_(ss=',nacta-nactb,')'
 
- if(hardwfn) then
-  write(fid2,'(A)') 'mc.fcisolver.max_cycle = 200'
- else if(crazywfn) then
-  write(fid2,'(A)') 'mc.fcisolver.level_shift = 0.2'
-  write(fid2,'(A)') 'mc.fcisolver.pspace_size = 1200'
-  write(fid2,'(A)') 'mc.fcisolver.max_space = 100'
-  write(fid2,'(A)') 'mc.fcisolver.max_cycle = 300'
- else
-  write(fid2,'(A)') 'mc.fcisolver.max_cycle = 100'
- end if
+ call prt_hard_or_crazy_casci_pyscf(fid2, nacta-nactb, hardwfn, crazywfn)
+ ss = DBLE(nacta - nactb)*0.5d0
+ ss = ss*(ss+1d0)
+ if(.not. mixed_spin) write(fid2,'(A,F7.3,A)') 'mc.fix_spin_(ss=',ss,')'
  write(fid2,'(A)') 'mc.verbose = 5'
  write(fid2,'(A)') 'mc.kernel()'
  if(nevpt2) write(fid2,'(A)') 'mo = mc.mo_coeff.copy()'
@@ -269,18 +260,9 @@ subroutine prt_sacas_script_into_py(pyname, gvb_fch)
   else
    write(fid2,'(I0)') nstate+1
   end if
-  if(hardwfn) then
-   write(fid2,'(A)') 'mc.fcisolver.max_cycle = 200'
-  else if(crazywfn) then
-   write(fid2,'(A)') 'mc.fcisolver.level_shift = 0.2'
-   write(fid2,'(A)') 'mc.fcisolver.pspace_size = 1200'
-   write(fid2,'(A)') 'mc.fcisolver.max_space = 100'
-   write(fid2,'(A)') 'mc.fcisolver.max_cycle = 300'
-  else
-   write(fid2,'(A)') 'mc.fcisolver.max_cycle = 100'
-  end if
+  call prt_hard_or_crazy_casci_pyscf(fid2, nacta-nactb, hardwfn, crazywfn)
+  if(.not. mixed_spin) write(fid2,'(A,F7.3,A)') 'mc.fix_spin_(ss=',ss,')'
   write(fid2,'(A)') 'mc.verbose = 4'
-  if(.not. mixed_spin) write(fid2,'(A,I0,A)') 'mc.fix_spin_(ss=',nacta-nactb,')'
   write(fid2,'(A)') 'mc.kernel(mo)'
   write(fid2,'(/,A)') '# NEVPT2 based on multi-root CASCI'
   do i = 1, nstate+1, 1
@@ -329,28 +311,34 @@ end subroutine prt_sacas_gjf
 
 ! print SA-CASSCF input file of ORCA
 subroutine prt_sacas_orca_inp(inpname, hf_fch)
- use util_wrapper, only: fch2gbw
+ use util_wrapper, only: fch2mkl_wrap, mkl2gbw
  use mol, only: nacto, nacte, mult
  use mr_keyword, only: mem, nproc, dkh2_or_x2c, nevpt2, FIC, DLPNO, F12, RI, &
-  RIJK_bas, mixed_spin, nstate
+  RIJK_bas, mixed_spin, nstate, hardwfn, crazywfn
  implicit none
- integer :: i, fid, fid1, system, RENAME
- character(len=240) :: buf, gbwname, inpname1
+ integer :: i, fid, fid1
+ character(len=240) :: buf, mklname, gbwname, inpname1
  character(len=240), intent(in) :: inpname, hf_fch
 
+ call fch2mkl_wrap(hf_fch)
+ i = index(hf_fch, '.fch', back=.true.)
+ inpname1 = hf_fch(1:i-1)//'_o.inp'
+ mklname = hf_fch(1:i-1)//'_o.mkl'
+
  i = index(inpname, '.inp', back=.true.)
- inpname1 = inpname(1:i-1)//'.in'
  gbwname = inpname(1:i-1)//'.gbw'
- call fch2gbw(hf_fch, gbwname)
+ call mkl2gbw(mklname, gbwname)
+ call delete_file(mklname)
 
- open(newunit=fid,file=TRIM(inpname),status='old',position='rewind')
- open(newunit=fid1,file=TRIM(inpname1),status='replace')
+ open(newunit=fid,file=TRIM(inpname1),status='old',position='rewind')
+ open(newunit=fid1,file=TRIM(inpname),status='replace')
  write(fid1,'(A,I0,A)') '%pal nprocs ', nproc, ' end'
  write(fid1,'(A,I0)') '%maxcore ', CEILING(1000d0*DBLE(mem)/DBLE(nproc))
  write(fid1,'(A)',advance='no') '! CASSCF'
  ! RIJK in CASSCF must be combined with CONVentional
  if(RI) write(fid1,'(A)',advance='no') ' RIJK conv '//TRIM(RIJK_bas)
  write(fid1,'(A)') ' VeryTightSCF'
+
  if(dkh2_or_x2c) then
   write(fid1,'(A)') '%rel'
   write(fid1,'(A)') ' method DKH'
@@ -373,6 +361,7 @@ subroutine prt_sacas_orca_inp(inpname, hf_fch)
  end if
  write(fid1,'(A)') ' maxiter 200'
  if(RI) write(fid1,'(A)') ' TrafoStep RI'
+ call prt_hard_or_crazy_casci_orca(fid1, hardwfn, crazywfn)
 
  if(nevpt2) then
   if(FIC) then
@@ -410,7 +399,6 @@ subroutine prt_sacas_orca_inp(inpname, hf_fch)
 
  close(fid,status='delete')
  close(fid1)
- i = RENAME(TRIM(inpname1), TRIM(inpname))
 end subroutine prt_sacas_orca_inp
 
 ! print SA-CASSCF input file of GAMESS
@@ -528,6 +516,27 @@ subroutine submit_pyscf_job(pyname)
  end if
 end subroutine submit_pyscf_job
 
+subroutine submit_orca_job(inpname)
+ use mr_keyword, only: orca_path
+ implicit none
+ integer :: i, system
+ character(len=240) :: outname
+ character(len=480) :: buf
+ character(len=240), intent(in) :: inpname
+
+ i = index(inpname, '.inp', back=.true.)
+ outname = inpname(1:i-1)//'.out'
+
+ write(buf,'(A)') TRIM(inpname)//' >'//TRIM(outname)//" 2>&1"
+ write(6,'(A)') '$$ORCA '//TRIM(buf)
+ i = system(TRIM(orca_path)//' '//TRIM(buf))
+ if(i /= 0) then
+  write(6,'(/,A)') 'ERROR in subrouitine submit_orca_job: ORCA job failed.'
+  write(6,'(A)') 'Please open file '//TRIM(outname)//' and check.'
+  stop
+ end if
+end subroutine submit_orca_job
+
 subroutine read_sa_cas_energies_from_output(cas_prog, outname, nstate, &
                                             sa_cas_e, ci_mult)
  use mol, only: mult
@@ -543,6 +552,8 @@ subroutine read_sa_cas_energies_from_output(cas_prog, outname, nstate, &
   ci_mult = mult
  case('pyscf')
   call read_sa_cas_energies_from_pyscf_out(outname, nstate, sa_cas_e, ci_mult)
+! case('orca')
+!  call read_sa_cas_energies_from_orca_out(outname, nstate, sa_cas_e)
  case default
   stop
  end select
@@ -594,7 +605,9 @@ subroutine read_multiroot_nevpt2_from_pyscf(outname, nstate, nevpt2_e)
  character(len=240), intent(in) :: outname
  real(kind=8), allocatable :: casci_e(:)
  real(kind=8), intent(out) :: nevpt2_e(0:nstate)
+ logical :: no_conv
 
+ no_conv = .false.
  allocate(casci_e(0:nstate), source=0d0)
  open(newunit=fid,file=TRIM(outname),status='old',position='append')
 
@@ -606,14 +619,30 @@ subroutine read_multiroot_nevpt2_from_pyscf(outname, nstate, nevpt2_e)
   read(fid,'(A)',iostat=i) buf
   if(i /= 0) exit
   if(buf(1:10) == 'CASCI conv') exit
+  if(buf(1:14) == 'CASCI not conv') then
+   no_conv = .true.
+   exit
+  end if
  end do ! for while
 
  if(i /= 0) then
   write(6,'(/,A)') "ERROR in subroutine read_multiroot_nevpt2_from_pyscf: no &
-                  &'CASCI conv' found in file "//TRIM(outname)
+                  &'CASCI conv' found in"
+  write(6,'(A)') 'file '//TRIM(outname)
   stop
  end if
 
+ if(no_conv) then
+  write(6,'(A)') REPEAT('-',79)
+  write(6,'(A)') 'Warning in subroutine read_multiroot_nevpt2_from_pyscf: CASCI&
+                & not converged.'
+  write(6,'(A)') 'You should be cautious about the CASCI and NEVPT2 energies.&
+                & You are recommended'
+  write(6,'(A)') 'to open file '//TRIM(outname)//' and check.'
+  write(6,'(A)') 'The program will not stop but continue...'
+  write(6,'(A)') REPEAT('-',79)
+ end if
+
  do i = 0, nstate, 1
   read(fid,'(A)') buf
   j = index(buf,'=')

src/mr_keyword.f90

@@ -361,7 +361,7 @@ contains
   write(iout,'(A)') '----- Output of AutoMR of MOKIT(Molecular Orbital Kit) -----'
   write(iout,'(A)') '        GitLab page: https://gitlab.com/jxzou/mokit'
   write(iout,'(A)') '             Author: Jingxiang Zou'
-  write(iout,'(A)') '            Version: 1.2.4 (2022-Jun-21)'
+  write(iout,'(A)') '            Version: 1.2.4 (2022-Jun-22)'
   write(iout,'(A)') '       (How to cite: see README.md or doc/cite_MOKIT)'
 
   hostname = ' '

src/util_wrapper.f90

@@ -300,9 +300,12 @@ subroutine fch2gbw(fchname, gbwname)
  end if
 
  call fch2mkl_wrap(fchname, mklname)
- call delete_file(inpname)
+ open(newunit=i,file=TRIM(inpname))
+ close(unit=i,status='delete')
+
  call mkl2gbw(mklname)
- call delete_file(mklname)
+ open(newunit=i,file=TRIM(mklname))
+ close(unit=i,status='delete')
 end subroutine fch2gbw
 
 subroutine chk2gbw(chkname)