Index: aces3-3.0.8/tests/zmat_1.3.1.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.3.1.1 +++ aces3-3.0.8/tests/zmat_1.3.1.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf scf_hessian in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf scf_hessian in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=SCF,BASIS=AUG-CC-PVTZ +*ACES2(CALC=SCF,BASIS=CC-PVDZ vib_findif=exact spherical=on REF=RHF,UNITS=BOHR @@ -15,3 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_1.1.2.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.1.2.1 +++ aces3-3.0.8/tests/zmat_1.1.2.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf mp2 energy in an aug-cc-pvtz basis, fullmo -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf mp2 energy in an cc-pvdz basis, fullmo +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=MBPT(2),BASIS=AUG-CC-PVTZ +*ACES2(CALC=MBPT(2),BASIS=CC-PVDZ spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -14,3 +13,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_2.4.3.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.4.3.1 +++ aces3-3.0.8/tests/zmat_2.4.3.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf ccsd eom in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf ccsd eom in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVDZ +*ACES2(CALC=CCSD,BASIS=CC-PVDZ charge=1,mult=2 EXCITE=EOMEE spherical=on @@ -16,7 +15,4 @@ SYMMETRY=NONE) *SIP MAXMEM=800 IMERS=NO -SIP_MX_SEGSIZE = 27 -SIP_MX_OCC_SEGSIZE = 18 -SIP_MX_VIRT_SEGSIZE = 24 Index: aces3-3.0.8/tests/zmat_2.4.3.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.4.3.2 +++ aces3-3.0.8/tests/zmat_2.4.3.2 @@ -1,12 +1,11 @@ -Ar4 test of uhf ccsd eom in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf ccsd eom in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVDZ +*ACES2(CALC=CCSD,BASIS=CC-PVDZ charge=1,mult=2 -dropmo=1-20 +dropmo=1 EXCITE=EOMEE spherical=on REF=UHF,UNITS=BOHR Index: aces3-3.0.8/tests/zmat_1.1.4.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.1.4.1 +++ aces3-3.0.8/tests/zmat_1.1.4.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf ccsd(t) energy in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf ccsd(t) energy in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=ccsd(t),BASIS=AUG-CC-PVTZ +*ACES2(CALC=ccsd(t),BASIS=CC-PVDZ spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -14,3 +13,4 @@ SYMMETRY=NONE) *SIP MAXMEM=1500 IMERS=NO + Index: aces3-3.0.8/tests/zmat_1.1.4.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.1.4.2 +++ aces3-3.0.8/tests/zmat_1.1.4.2 @@ -1,11 +1,10 @@ -Ar4 test of rhf ccsd(t) energy in an aug-cc-pvtz basis, core dropped -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf ccsd(t) energy in an cc-pvdz basis, core dropped +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=ccsd(t),BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=ccsd(t),BASIS=CC-PVDZ +dropmo=1 spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -15,3 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=1500 IMERS=NO + Index: aces3-3.0.8/tests/zmat_3.1.4.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_3.1.4.2 +++ aces3-3.0.8/tests/zmat_3.1.4.2 @@ -1,11 +1,10 @@ -Ar4 rhf linccsd gradient w/dropmo aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O rhf linccsd gradient w/dropmo cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=LCCSD,BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=LCCSD,BASIS=CC-PVDZ +dropmo=1 geom_opt=ric,opt_maxcyc=1 spherical=on REF=RHF,UNITS=BOHR @@ -17,3 +16,4 @@ SYMMETRY=NONE) MAXMEM=900 IMERS=NO REGULARIZER=0.1 + Index: aces3-3.0.8/tests/zmat_2.1.3.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.1.3.1 +++ aces3-3.0.8/tests/zmat_2.1.3.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf ccsd energy in an aug-cc-pvtz basis, fullmo -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf ccsd energy in an cc-pvdz basis, fullmo +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVTZ +*ACES2(CALC=CCSD,BASIS=CC-PVDZ spherical=on CHARGE=1,MULT=2 REF=UHF,UNITS=BOHR @@ -15,8 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO -SIP_MX_SEGSIZE = 25 -SIP_MX_OCC_SEGSIZE = 18 -SIP_MX_VIRT_SEGSIZE = 33 - Index: aces3-3.0.8/tests/zmat_1.1.3.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.1.3.2 +++ aces3-3.0.8/tests/zmat_1.1.3.2 @@ -1,11 +1,10 @@ -Ar4 test of rhf ccsd energy in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf ccsd energy in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=ccsd,BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=ccsd,BASIS=CC-PVDZ +dropmo=1 spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -15,3 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_2.1.1.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.1.1.1 +++ aces3-3.0.8/tests/zmat_2.1.1.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf scf energy in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf scf energy in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=SCF,BASIS=AUG-CC-PVTZ +*ACES2(CALC=SCF,BASIS=CC-PVDZ spherical=on CHARGE=1,MULT=2 REF=UHF,UNITS=BOHR Index: aces3-3.0.8/tests/zmat_2.1.4.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.1.4.1 +++ aces3-3.0.8/tests/zmat_2.1.4.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf ccsd(t) energy in an aug-cc-pvtz basis, fullmo -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf ccsd(t) energy in an cc-pvdz basis, fullmo +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD(T),BASIS=AUG-CC-PVTZ +*ACES2(CALC=CCSD(T),BASIS=CC-PVDZ spherical=on CHARGE=1,MULT=2 REF=UHF,UNITS=BOHR @@ -15,6 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=1500 IMERS=NO -SIP_MX_SEGSIZE = 25 -SIP_MX_OCC_SEGSIZE = 18 -SIP_MX_VIRT_SEGSIZE = 33 + Index: aces3-3.0.8/tests/zmat_1.2.3.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.2.3.1 +++ aces3-3.0.8/tests/zmat_1.2.3.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf ccsd gradient aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf ccsd gradient cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVTZ +*ACES2(CALC=CCSD,BASIS=CC-PVDZ geom_opt=ric,opt_maxcyc=1 spherical=on REF=RHF,UNITS=BOHR @@ -15,3 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_2.1.2.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.1.2.2 +++ aces3-3.0.8/tests/zmat_2.1.2.2 @@ -1,11 +1,10 @@ -Ar4 test of uhf mp2 energy in an aug-cc-pvtz basis, dropmo -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf mp2 energy in an cc-pvdz basis, dropmo +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=MBPT(2),BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=MBPT(2),BASIS=CC-PVDZ +dropmo=1 spherical=on CHARGE=1,MULT=2 REF=UHF,UNITS=BOHR Index: aces3-3.0.8/tests/zmat_1.4.3.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.4.3.1 +++ aces3-3.0.8/tests/zmat_1.4.3.1 @@ -1,10 +1,9 @@ -Ar4 test of ccsd eom in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of ccsd eom in an cc-pvtz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVDZ +*ACES2(CALC=CCSD,BASIS=CC-PVTZ EXCITE=EOMEE spherical=on REF=RHF,UNITS=BOHR @@ -15,3 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_2.2.3.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.2.3.2 +++ aces3-3.0.8/tests/zmat_2.2.3.2 @@ -1,11 +1,10 @@ -Ar4 uhf ccsd gradient w/dropmo aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O uhf ccsd gradient w/dropmo cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=CCSD,BASIS=CC-PVDZ +dropmo=1 geom_opt=ric,opt_maxcyc=1 spherical=on CHARGE=1,MULT=2 @@ -17,6 +16,4 @@ SYMMETRY=NONE) *SIP MAXMEM=800 IMERS=NO -SIP_MX_SEGSIZE=25 -SIP_MX_OCC_SEGSIZE=18 -SIP_MX_VIRT_SEGSIZE=21 + Index: aces3-3.0.8/tests/zmat_2.2.1.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.2.1.1 +++ aces3-3.0.8/tests/zmat_2.2.1.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf scf gradient aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf scf gradient cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=SCF,BASIS=AUG-CC-PVTZ +*ACES2(CALC=SCF,BASIS=CC-PVDZ geom_opt=ric,opt_maxcyc=1 spherical=on CHARGE=1,MULT=2 Index: aces3-3.0.8/tests/zmat_1.2.3.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.2.3.2 +++ aces3-3.0.8/tests/zmat_1.2.3.2 @@ -1,11 +1,10 @@ -Ar4 rhf ccsd gradient w/dropmo aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O rhf ccsd gradient w/dropmo cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=CCSD,BASIS=CC-PVDZ +dropmo=1 geom_opt=ric,opt_maxcyc=1 spherical=on REF=RHF,UNITS=BOHR @@ -16,3 +15,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_3.2.2.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_3.2.2.1 +++ aces3-3.0.8/tests/zmat_3.2.2.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf linccsd gradient aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf linccsd gradient cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=LCCSD,BASIS=AUG-CC-PVTZ +*ACES2(CALC=LCCSD,BASIS=CC-PVDZ geom_opt=ric,opt_maxcyc=1 spherical=on CHARGE=1,MULT=2 @@ -16,7 +15,5 @@ SYMMETRY=NONE) *SIP MAXMEM=800 IMERS=NO -SIP_MX_SEGSIZE = 25 -SIP_MX_OCC_SEGSIZE = 18 -SIP_MX_VIRT_SEGSIZE = 21 REGULARIZER=0.1 + Index: aces3-3.0.8/tests/zmat_1.2.2.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.2.2.1 +++ aces3-3.0.8/tests/zmat_1.2.2.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf mp2 gradient aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf mp2 gradient cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=MBPT(2),BASIS=AUG-CC-PVTZ +*ACES2(CALC=MBPT(2),BASIS=CC-PVDZ geom_opt=ric,opt_maxcyc=1 spherical=on REF=RHF,UNITS=BOHR @@ -15,3 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_2.1.2.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.1.2.1 +++ aces3-3.0.8/tests/zmat_2.1.2.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf mp2 energy in an aug-cc-pvtz basis, fullmo -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf mp2 energy in an cc-pvdz basis, fullmo +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=MBPT(2),BASIS=AUG-CC-PVTZ +*ACES2(CALC=MBPT(2),BASIS=CC-PVDZ spherical=on CHARGE=1,MULT=2 REF=UHF,UNITS=BOHR Index: aces3-3.0.8/tests/zmat_1.1.1.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.1.1.1 +++ aces3-3.0.8/tests/zmat_1.1.1.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf scf energy in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf scf energy in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=SCF,BASIS=AUG-CC-PVTZ +*ACES2(CALC=SCF,BASIS=CC-PVDZ spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -14,3 +13,4 @@ SYMMETRY=NONE) *SIP MAXMEM= 900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_3.1.3.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_3.1.3.2 +++ aces3-3.0.8/tests/zmat_3.1.3.2 @@ -1,11 +1,10 @@ -Ar4 test of rhf linccsd energy in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf linccsd energy in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=lccsd,BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=lccsd,BASIS=CC-PVDZ +dropmo=1 spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -16,3 +15,4 @@ SYMMETRY=NONE) MAXMEM=900 IMERS=NO REGULARIZER=0.1 + Index: aces3-3.0.8/tests/zmat_2.1.3.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.1.3.2 +++ aces3-3.0.8/tests/zmat_2.1.3.2 @@ -1,11 +1,10 @@ -Ar4 test of uhf ccsd energy in an aug-cc-pvtz basis, dropmo -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf ccsd energy in an cc-pvdz basis, dropmo +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=CCSD,BASIS=CC-PVDZ +dropmo=1 spherical=on CHARGE=1,MULT=2 REF=UHF,UNITS=BOHR Index: aces3-3.0.8/tests/zmat_2.2.3.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.2.3.1 +++ aces3-3.0.8/tests/zmat_2.2.3.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf ccsd gradient aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf ccsd gradient cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVTZ +*ACES2(CALC=CCSD,BASIS=CC-PVDZ geom_opt=ric,opt_maxcyc=1 spherical=on CHARGE=1,MULT=2 @@ -16,7 +15,4 @@ SYMMETRY=NONE) *SIP MAXMEM=800 IMERS=NO -SIP_MX_SEGSIZE = 25 -SIP_MX_OCC_SEGSIZE = 18 -SIP_MX_VIRT_SEGSIZE = 21 Index: aces3-3.0.8/tests/zmat_1.3.2.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.3.2.1 +++ aces3-3.0.8/tests/zmat_1.3.2.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf mp2 hessian in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf mp2 hessian in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=MBPT(2),BASIS=AUG-CC-PVTZ +*ACES2(CALC=MBPT(2),BASIS=CC-PVDZ vib_findif=exact spherical=on REF=RHF,UNITS=BOHR @@ -15,3 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_1.4.3.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.4.3.2 +++ aces3-3.0.8/tests/zmat_1.4.3.2 @@ -1,12 +1,11 @@ -Ar4 test of ccsd eom in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of ccsd eom in an cc-pvtz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD,BASIS=AUG-CC-PVDZ +*ACES2(CALC=CCSD,BASIS=CC-PVTZ EXCITE=EOMEE -dropmo=1-20 +dropmo=1 spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -16,3 +15,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_1.1.2.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.1.2.2 +++ aces3-3.0.8/tests/zmat_1.1.2.2 @@ -1,11 +1,10 @@ -Ar4 test of rhf mp2 energy in an aug-cc-pvtz basis, core dropped -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf mp2 energy in an cc-pvdz basis, core dropped +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=MBPT(2),BASIS=AUG-CC-PVTZ -dropmo = 1-20 +*ACES2(CALC=MBPT(2),BASIS=CC-PVDZ +dropmo = 1 spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -15,3 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_2.3.2.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.3.2.1 +++ aces3-3.0.8/tests/zmat_2.3.2.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf mp2_hessian in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf mp2_hessian in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=MBPT(2),BASIS=AUG-CC-PVTZ +*ACES2(CALC=MBPT(2),BASIS=CC-PVDZ vib_findif=exact spherical=on REF=UHF,UNITS=BOHR Index: aces3-3.0.8/tests/zmat_1.2.1.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.2.1.1 +++ aces3-3.0.8/tests/zmat_1.2.1.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf scf gradient aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf scf gradient cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=SCF,BASIS=AUG-CC-PVTZ +*ACES2(CALC=SCF,BASIS=CC-PVDZ geom_opt=ric,opt_maxcyc=1 spherical=on REF=RHF,UNITS=BOHR @@ -15,3 +14,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_1.1.3.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_1.1.3.1 +++ aces3-3.0.8/tests/zmat_1.1.3.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf ccsd energy in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf ccsd energy in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=ccsd,BASIS=AUG-CC-PVTZ +*ACES2(CALC=ccsd,BASIS=CC-PVDZ spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -14,3 +13,4 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO + Index: aces3-3.0.8/tests/zmat_3.2.1.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_3.2.1.2 +++ aces3-3.0.8/tests/zmat_3.2.1.2 @@ -1,11 +1,10 @@ -Ar4 test of uhf linccsd energy in an aug-cc-pvtz basis, dropmo -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf linccsd energy in an cc-pvdz basis, dropmo +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=LCCSD,BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=LCCSD,BASIS=CC-PVDZ +dropmo=1 spherical=on CHARGE=1,MULT=2 REF=UHF,UNITS=BOHR Index: aces3-3.0.8/tests/zmat_2.3.1.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.3.1.1 +++ aces3-3.0.8/tests/zmat_2.3.1.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf scf_hessian in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf scf_hessian in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=SCF,BASIS=AUG-CC-PVTZ +*ACES2(CALC=SCF,BASIS=CC-PVDZ vib_findif=exact spherical=on REF=UHF,UNITS=BOHR Index: aces3-3.0.8/tests/zmat_2.1.4.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.1.4.2 +++ aces3-3.0.8/tests/zmat_2.1.4.2 @@ -1,11 +1,10 @@ -Ar4 test of uhf ccsd(t) energy in an aug-cc-pvtz basis, dropmo -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf ccsd(t) energy in an cc-pvdz basis, dropmo +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=CCSD(T),BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=CCSD(T),BASIS=CC-PVDZ +dropmo=1 spherical=on CHARGE=1,MULT=2 REF=UHF,UNITS=BOHR Index: aces3-3.0.8/tests/zmat_3.1.4.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_3.1.4.1 +++ aces3-3.0.8/tests/zmat_3.1.4.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf linccsd gradient aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf linccsd gradient cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=LCCSD,BASIS=AUG-CC-PVTZ +*ACES2(CALC=LCCSD,BASIS=CC-PVDZ geom_opt=ric,opt_maxcyc=1 spherical=on REF=RHF,UNITS=BOHR @@ -16,3 +15,4 @@ SYMMETRY=NONE) MAXMEM=900 IMERS=NO REGULARIZER=0.1 + Index: aces3-3.0.8/tests/zmat_3.2.1.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_3.2.1.1 +++ aces3-3.0.8/tests/zmat_3.2.1.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf linccsd energy in an aug-cc-pvtz basis, fullmo -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf linccsd energy in an cc-pvdz basis, fullmo +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=LCCSD,BASIS=AUG-CC-PVTZ +*ACES2(CALC=LCCSD,BASIS=CC-PVDZ spherical=on CHARGE=1,MULT=2 REF=UHF,UNITS=BOHR @@ -15,9 +14,5 @@ SYMMETRY=NONE) *SIP MAXMEM=900 IMERS=NO -SIP_MX_SEGSIZE = 25 -SIP_MX_OCC_SEGSIZE = 18 -SIP_MX_VIRT_SEGSIZE = 33 REGULARIZER=0.1 - Index: aces3-3.0.8/tests/zmat_3.2.2.2 =================================================================== --- aces3-3.0.8.orig/tests/zmat_3.2.2.2 +++ aces3-3.0.8/tests/zmat_3.2.2.2 @@ -1,11 +1,10 @@ -Ar4 uhf linccsd gradient w/dropmo aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O uhf linccsd gradient w/dropmo cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=LCCSD,BASIS=AUG-CC-PVTZ -dropmo=1-20 +*ACES2(CALC=LCCSD,BASIS=CC-PVDZ +dropmo=1 geom_opt=ric,opt_maxcyc=1 spherical=on CHARGE=1,MULT=2 @@ -17,7 +16,5 @@ SYMMETRY=NONE) *SIP MAXMEM=800 IMERS=NO -SIP_MX_SEGSIZE=25 -SIP_MX_OCC_SEGSIZE=18 -SIP_MX_VIRT_SEGSIZE=21 REGULARIZER=0.1 + Index: aces3-3.0.8/tests/zmat_2.2.2.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_2.2.2.1 +++ aces3-3.0.8/tests/zmat_2.2.2.1 @@ -1,10 +1,9 @@ -Ar4 test of uhf mp2 gradient aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of uhf mp2 gradient cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=MBPT(2),BASIS=AUG-CC-PVTZ +*ACES2(CALC=MBPT(2),BASIS=CC-PVDZ geom_opt=ric,opt_maxcyc=1 spherical=on CHARGE=1,MULT=2 Index: aces3-3.0.8/tests/zmat_3.1.3.1 =================================================================== --- aces3-3.0.8.orig/tests/zmat_3.1.3.1 +++ aces3-3.0.8/tests/zmat_3.1.3.1 @@ -1,10 +1,9 @@ -Ar4 test of rhf linccsd energy in an aug-cc-pvtz basis -AR 0.0 0.0 0.0 -AR 0.0 0.0 4.0 -AR 0.0 4.0 0.0 -AR 0.0 4.0 4.0 +H2O test of rhf linccsd energy in an cc-pvdz basis +O -0.39565830 0.00000000 0.00000000 +H 0.69782920 1.41486130 0.00000000 +H 0.69782920 -1.41486130 0.00000000 -*ACES2(CALC=lccsd,BASIS=AUG-CC-PVTZ +*ACES2(CALC=lccsd,BASIS=CC-PVDZ spherical=on REF=RHF,UNITS=BOHR COORDINATES=CARTESIAN @@ -15,3 +14,4 @@ SYMMETRY=NONE) MAXMEM=900 IMERS=NO REGULARIZER=0.1 +