From 7a4aaf755c866c98bd0441aeba872972153ebe43 Mon Sep 17 00:00:00 2001 From: hebrewsnabla Date: Fri, 18 Nov 2022 20:21:44 +0800 Subject: [PATCH 1/4] add revXYG3, XYG5, XYG6 --- .../XYG3TypeDoubleHybrids/test.inp | 6 ++- UserContributed/XYG3TypeDoubleHybrids/xdh.cmp | 16 +++++++- .../XYG3TypeDoubleHybrids/xdh_scs.cmp | 37 ++++++++++++++++++- 3 files changed, 53 insertions(+), 6 deletions(-) diff --git a/UserContributed/XYG3TypeDoubleHybrids/test.inp b/UserContributed/XYG3TypeDoubleHybrids/test.inp index 9678f36..edaf837 100644 --- a/UserContributed/XYG3TypeDoubleHybrids/test.inp +++ b/UserContributed/XYG3TypeDoubleHybrids/test.inp @@ -10,14 +10,16 @@ H -0.820520 -0.473727 -0.253931 %compound "xdh.cmp" with - xc = "xyg3"; + ixc = 31; basis = "def2-svp"; auxbas = "def2-svp/c"; # optional params # dlpno = "true"; end -# EDH: -56.459 +# ixc functional energy_of_this_example +# 3 XYG3 -56.45899964 +# 31 revXYG3 -56.45952175 # for xygjos #%compound "xdh_scs.cmp" diff --git a/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp b/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp index b90b620..5f04d51 100644 --- a/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp +++ b/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp @@ -3,7 +3,11 @@ # # Final energy : EDH # -Variable xc = "xyg3"; +Variable xc; +# ixc functional +# 3 XYG3 +# 31 revXYG3 +Variable ixc = 3; Variable basis = "def2-svp"; Variable auxbas = "def2-svp/c"; Variable dlpno = "false"; @@ -15,12 +19,20 @@ Variable Enscf; Variable Ept2; Variable Edh; -if (xc = "xyg3") then +if (ixc = 3) then + xc = "XYG3"; pt2_coeff = 0.3211; acm[0] = 0.8033; acm[1] = 0.2107; acm[2] = 0.6789; scalldac = 0.6789; +Else if (ixc = 31) then + xc = "revXYG3"; + pt2_coeff = 0.3941; + acm[0] = 0.9196; + acm[1] = 0.1026; + acm[2] = 0.6059; + scalldac = 0.6059; endif New_Step diff --git a/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp b/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp index f54b25c..1da8ac4 100644 --- a/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp +++ b/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp @@ -4,7 +4,13 @@ # Final energy : EDH # -Variable xc = "xyg3"; +Variable xc; +# ixc functional +# 0 XYGJ-OS +# 5 XYG5 +# 6 XYG6 +# 7 XYG7 +Variavle ixc = 0; Variable basis = "def2-svp"; Variable auxbas = "def2-svp/c"; Variable dlpno = "false"; @@ -18,13 +24,40 @@ Variable Enscf; Variable Ept2; Variable Edh; -if (xc = "xygjos") then +if (ixc = 0) then + xc = "XYGJ-OS"; pt2_coeff = 0.4364; ss = 0.0; acm[0] = 0.7731; acm[1] = 0.0 ; acm[2] = 0.2754; scalldac = 0.5063; +Else if (ixc = 5) then + xc = "XYG5"; + pt2_coeff = 1.0; + ss = 0.2764; + os = 0.4548; + acm[0] = 0.9150; + acm[1] = 0.0238 ; + acm[2] = 0.4957; + scalldac = 0.4957; +Else if (ixc = 6) then + xc = "XYG6"; + pt2_coeff = 1.0; + ss = 0.2426; + os = 0.4695; + acm[0] = 0.9105; + acm[1] = -0.0681 ; + acm[2] = 0.2244; + scalldac = 0.4044; +#Else if (ixc = 7) then +# pt2_coeff = 1.0; +# ss = 0.2589; +# os = 0.4052; +# acm[0] = 0.8971; +# acm[1] = -0.1408 ; +# acm[2] = 0.1159; +# scalldac = 0.5211; endif New_Step From 056512e020b57abdd340c22315075ab059871b67 Mon Sep 17 00:00:00 2001 From: hebrewsnabla Date: Fri, 8 Dec 2023 16:36:10 +0800 Subject: [PATCH 2/4] update xdh and test --- UserContributed/XYG3TypeDoubleHybrids/test.inp | 7 ++++++- UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp | 9 --------- 2 files changed, 6 insertions(+), 10 deletions(-) diff --git a/UserContributed/XYG3TypeDoubleHybrids/test.inp b/UserContributed/XYG3TypeDoubleHybrids/test.inp index edaf837..9c7f954 100644 --- a/UserContributed/XYG3TypeDoubleHybrids/test.inp +++ b/UserContributed/XYG3TypeDoubleHybrids/test.inp @@ -24,7 +24,12 @@ end # for xygjos #%compound "xdh_scs.cmp" # with -# xc = "xygjos"; +# ixc = 0; # basis = "def2-svp"; # auxbas = "def2-svp/c"; #end + +# ixc functional +# 0 XYGJ-OS +# 5 XYG5 +# 6 XYG6 diff --git a/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp b/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp index 1da8ac4..4efa9a3 100644 --- a/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp +++ b/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp @@ -9,7 +9,6 @@ Variable xc; # 0 XYGJ-OS # 5 XYG5 # 6 XYG6 -# 7 XYG7 Variavle ixc = 0; Variable basis = "def2-svp"; Variable auxbas = "def2-svp/c"; @@ -50,14 +49,6 @@ Else if (ixc = 6) then acm[1] = -0.0681 ; acm[2] = 0.2244; scalldac = 0.4044; -#Else if (ixc = 7) then -# pt2_coeff = 1.0; -# ss = 0.2589; -# os = 0.4052; -# acm[0] = 0.8971; -# acm[1] = -0.1408 ; -# acm[2] = 0.1159; -# scalldac = 0.5211; endif New_Step From 5e07bc7276b351b06386cc727a2cd2eb45154a0b Mon Sep 17 00:00:00 2001 From: hebrewsnabla Date: Thu, 10 Apr 2025 20:27:58 +0800 Subject: [PATCH 3/4] update to orca 6 --- .../XYG3TypeDoubleHybrids/test.inp | 19 +--- UserContributed/XYG3TypeDoubleHybrids/xdh.cmp | 79 ++++++++++++--- .../XYG3TypeDoubleHybrids/xdh_scs.cmp | 99 ------------------- 3 files changed, 71 insertions(+), 126 deletions(-) delete mode 100644 UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp diff --git a/UserContributed/XYG3TypeDoubleHybrids/test.inp b/UserContributed/XYG3TypeDoubleHybrids/test.inp index 9c7f954..b811141 100644 --- a/UserContributed/XYG3TypeDoubleHybrids/test.inp +++ b/UserContributed/XYG3TypeDoubleHybrids/test.inp @@ -10,7 +10,7 @@ H -0.820520 -0.473727 -0.253931 %compound "xdh.cmp" with - ixc = 31; + ixc = 3; basis = "def2-svp"; auxbas = "def2-svp/c"; # optional params @@ -18,18 +18,9 @@ H -0.820520 -0.473727 -0.253931 end # ixc functional energy_of_this_example -# 3 XYG3 -56.45899964 -# 31 revXYG3 -56.45952175 - -# for xygjos -#%compound "xdh_scs.cmp" -# with -# ixc = 0; -# basis = "def2-svp"; -# auxbas = "def2-svp/c"; -#end - -# ixc functional -# 0 XYGJ-OS +# 3 XYG3 -56.45900065 +# 31 revXYG3 -56.45952299 +# 0 XYGJ-OS -56.34048799 # 5 XYG5 # 6 XYG6 + diff --git a/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp b/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp index 5f04d51..504e506 100644 --- a/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp +++ b/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp @@ -7,6 +7,9 @@ Variable xc; # ixc functional # 3 XYG3 # 31 revXYG3 +# 0 XYGJ-OS +# 5 XYG5 +# 6 XYG6 Variable ixc = 3; Variable basis = "def2-svp"; Variable auxbas = "def2-svp/c"; @@ -15,6 +18,9 @@ Variable dlpno = "false"; Variable acm[3] ; Variable scalldac = 0.6789; Variable pt2_coeff = 0.3211; +Variable scs = False; +Variable ss = 1.0; +Variable os = 1.0; Variable Enscf; Variable Ept2; Variable Edh; @@ -33,6 +39,35 @@ Else if (ixc = 31) then acm[1] = 0.1026; acm[2] = 0.6059; scalldac = 0.6059; +Else if (ixc = 0) then + xc = "XYGJ-OS"; + pt2_coeff = 0.4364; + scs = True; + ss = 0.0; + acm[0] = 0.7731; + acm[1] = 0.0 ; + acm[2] = 0.2754; + scalldac = 0.5063; +Else if (ixc = 5) then + xc = "XYG5"; + pt2_coeff = 1.0; + scs = True; + ss = 0.2764; + os = 0.4548; + acm[0] = 0.9150; + acm[1] = 0.0238 ; + acm[2] = 0.4957; + scalldac = 0.4957; +Else if (ixc = 6) then + xc = "XYG6"; + pt2_coeff = 1.0; + scs = True; + ss = 0.2426; + os = 0.4695; + acm[0] = 0.9105; + acm[1] = -0.0681 ; + acm[2] = 0.2244; + scalldac = 0.4044; endif New_Step @@ -41,8 +76,8 @@ New_Step Step_End Alias scf -Read_Geom scf -Read_Mos scf +#Read_Geom(scf); +ReadMos(scf); New_Step ! b3lyp_g &{basis} ! nopop @@ -58,21 +93,39 @@ end Step_End Alias nscf -Read_Geom scf -Read_Mos scf -New_Step -! RI-MP2 &{basis} &{auxbas} -! noiter nopop -! nofrozencore -%mp2 - dlpno &{dlpno} -end -Step_End -Alias pt2 +#Read_Geom(scf); +ReadMos(scf); + +if (scs) then + New_Step + ! RI-MP2 &{basis} &{auxbas} + ! noiter nopop + ! nofrozencore + %mp2 + dlpno &{dlpno} + doscs true + ps &{os} + pt &{ss} + end + Step_End +else + New_Step + ! RI-MP2 &{basis} &{auxbas} + ! noiter nopop + ! nofrozencore + %mp2 + dlpno &{dlpno} + end + Step_End +endif + Alias pt2 read Enscf = SCF_ENERGY[nscf]; read Ept2 = MP2_CORR_ENERGY[pt2]; Edh = (Enscf + Ept2*pt2_coeff); +Print(""); +Print("================================================================================\n"); +Print(" %s Energy: %20.10lf\n", xc, Edh); End diff --git a/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp b/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp deleted file mode 100644 index 4efa9a3..0000000 --- a/UserContributed/XYG3TypeDoubleHybrids/xdh_scs.cmp +++ /dev/null @@ -1,99 +0,0 @@ -# -# XYGJ-OS with RI-MP2 -# -# Final energy : EDH -# - -Variable xc; -# ixc functional -# 0 XYGJ-OS -# 5 XYG5 -# 6 XYG6 -Variavle ixc = 0; -Variable basis = "def2-svp"; -Variable auxbas = "def2-svp/c"; -Variable dlpno = "false"; - -Variable acm[3] ; -Variable scalldac; -Variable pt2_coeff; -Variable ss = 1.0; -Variable os = 1.0; -Variable Enscf; -Variable Ept2; -Variable Edh; - -if (ixc = 0) then - xc = "XYGJ-OS"; - pt2_coeff = 0.4364; - ss = 0.0; - acm[0] = 0.7731; - acm[1] = 0.0 ; - acm[2] = 0.2754; - scalldac = 0.5063; -Else if (ixc = 5) then - xc = "XYG5"; - pt2_coeff = 1.0; - ss = 0.2764; - os = 0.4548; - acm[0] = 0.9150; - acm[1] = 0.0238 ; - acm[2] = 0.4957; - scalldac = 0.4957; -Else if (ixc = 6) then - xc = "XYG6"; - pt2_coeff = 1.0; - ss = 0.2426; - os = 0.4695; - acm[0] = 0.9105; - acm[1] = -0.0681 ; - acm[2] = 0.2244; - scalldac = 0.4044; -endif - -New_Step -! b3lyp_g &{basis} -! noautostart -Step_End -Alias scf - -Read_Geom scf -Read_Mos scf -New_Step -! b3lyp_g &{basis} -! nopop -%scf - maxiter 1 - ignoreconv true -end -%method - Functional b3lyp_g - ACM = &{acm[0]}, &{acm[1]},&{acm[2]} - ScalLDAC = &{scalldac} -end -Step_End -Alias nscf - -Read_Geom scf -Read_Mos scf -New_Step -! RI-MP2 &{basis} &{auxbas} -! noiter nopop -! nofrozencore -%mp2 - dlpno &{dlpno} - doscs true - ps &{os} - pt &{ss} -end -Step_End -Alias pt2 - -read Enscf = SCF_ENERGY[nscf]; -read Ept2 = MP2_CORR_ENERGY[pt2]; - -Edh = (Enscf + Ept2*pt2_coeff); -#print("%s Results", xc); -#print("Total energy: %lf", Edh); - -End From 7729c9768bbbd8dc4968fbc12168681d3f78816f Mon Sep 17 00:00:00 2001 From: hebrewsnabla Date: Thu, 10 Apr 2025 21:44:06 +0800 Subject: [PATCH 4/4] update author --- UserContributed/XYG3TypeDoubleHybrids/xdh.cmp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp b/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp index 504e506..f5e8387 100644 --- a/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp +++ b/UserContributed/XYG3TypeDoubleHybrids/xdh.cmp @@ -1,7 +1,7 @@ # -# XYG3 with RI-MP2. +# XYG3-type functional with RI-MP2. # -# Final energy : EDH +# Author: Shirong Wang srwang20@fudan.edu.cn # Variable xc; # ixc functional