diff --git a/input/basis b/input/basis index c12e4d6..eb58543 100644 --- a/input/basis +++ b/input/basis @@ -1,20 +1,29 @@ -1 5 -S 6 1.00 - 1264.5857000 0.0019448 - 189.9368100 0.0148351 - 43.1590890 0.0720906 - 12.0986630 0.2371542 - 3.8063232 0.4691987 - 1.2728903 0.3565202 -S 3 1.00 - 3.1964631 -0.1126487 - 0.7478133 -0.2295064 - 0.2199663 1.1869167 -S 1 1.00 - 0.0823099 1.0000000 -P 3 1.00 - 3.1964631 0.0559802 - 0.7478133 0.2615506 - 0.2199663 0.7939723 -P 1 1.00 - 0.0823099 1.0000000 +1 6 +S 8 1.00 + 17880.0000000 0.0007380 + 2683.0000000 0.0056770 + 611.5000000 0.0288830 + 173.5000000 0.1085400 + 56.6400000 0.2909070 + 20.4200000 0.4483240 + 7.8100000 0.2580260 + 1.6530000 0.0150630 +S 8 1.00 + 17880.0000000 -0.0001720 + 2683.0000000 -0.0013570 + 611.5000000 -0.0067370 + 173.5000000 -0.0276630 + 56.6400000 -0.0762080 + 20.4200000 -0.1752270 + 7.8100000 -0.1070380 + 1.6530000 0.5670500 +S 1 1.00 + 0.4869000 1.0000000 +P 3 1.00 + 28.3900000 0.0460870 + 6.2700000 0.2401810 + 1.6950000 0.5087440 +P 1 1.00 + 0.4317000 1.0000000 +D 1 1.00 + 2.2020000 1.0000000 diff --git a/input/methods b/input/methods index 91ae811..83f4265 100644 --- a/input/methods +++ b/input/methods @@ -3,7 +3,7 @@ # MP2 MP3 MP2-F12 T F F # CCD CCSD CCSD(T) - F T F + T T F # CIS TDHF ADC F F F # GF2 GF3 diff --git a/input/molecule b/input/molecule index 67ee9ac..a0a7bc2 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,4 @@ # nAt nEl nCore nRyd - 1 4 0 0 + 1 10 0 0 # Znuc x y z - Be 0.0 0.0 0.0 + Ne 0.0 0.0 0.0 diff --git a/input/weight b/input/weight index c12e4d6..eb58543 100644 --- a/input/weight +++ b/input/weight @@ -1,20 +1,29 @@ -1 5 -S 6 1.00 - 1264.5857000 0.0019448 - 189.9368100 0.0148351 - 43.1590890 0.0720906 - 12.0986630 0.2371542 - 3.8063232 0.4691987 - 1.2728903 0.3565202 -S 3 1.00 - 3.1964631 -0.1126487 - 0.7478133 -0.2295064 - 0.2199663 1.1869167 -S 1 1.00 - 0.0823099 1.0000000 -P 3 1.00 - 3.1964631 0.0559802 - 0.7478133 0.2615506 - 0.2199663 0.7939723 -P 1 1.00 - 0.0823099 1.0000000 +1 6 +S 8 1.00 + 17880.0000000 0.0007380 + 2683.0000000 0.0056770 + 611.5000000 0.0288830 + 173.5000000 0.1085400 + 56.6400000 0.2909070 + 20.4200000 0.4483240 + 7.8100000 0.2580260 + 1.6530000 0.0150630 +S 8 1.00 + 17880.0000000 -0.0001720 + 2683.0000000 -0.0013570 + 611.5000000 -0.0067370 + 173.5000000 -0.0276630 + 56.6400000 -0.0762080 + 20.4200000 -0.1752270 + 7.8100000 -0.1070380 + 1.6530000 0.5670500 +S 1 1.00 + 0.4869000 1.0000000 +P 3 1.00 + 28.3900000 0.0460870 + 6.2700000 0.2401810 + 1.6950000 0.5087440 +P 1 1.00 + 0.4317000 1.0000000 +D 1 1.00 + 2.2020000 1.0000000 diff --git a/src/MCQC/MCQC.f90 b/src/MCQC/MCQC.f90 index 5b45c63..3197162 100644 --- a/src/MCQC/MCQC.f90 +++ b/src/MCQC/MCQC.f90 @@ -262,7 +262,7 @@ program MCQC if(doCCD) then call cpu_time(start_CCD) - call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF) + call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF) call cpu_time(end_CCD) t_CCD = end_CCD - start_CCD @@ -278,7 +278,7 @@ program MCQC if(doCCSD) then call cpu_time(start_CCSD) - call CCSD(doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF) + call CCSD(doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF) call cpu_time(end_CCSD) t_CCSD = end_CCSD - start_CCSD