From bd81d1d5139fa331f8e419e1b3bbb650db4bd270 Mon Sep 17 00:00:00 2001 From: David E Bernholdt Date: Sat, 17 Jun 1995 20:07:36 +0000 Subject: [PATCH] Simple examples of RI-MP2 calculations --- examples/rimp2/README | 8 + examples/rimp2/c2h6-ri00.nwc | 11 + examples/rimp2/c2h6-rifc00.nwc | 12 + examples/rimp2/c2h6-rifc00.out | 227 ++++++++ examples/rimp2/c2h6-rifc01.nwc | 12 + examples/rimp2/c2h6-rifc01.out | 238 +++++++++ examples/rimp2/c2h6-rifc02.nwc | 12 + examples/rimp2/c2h6-rifc02.out | 240 +++++++++ examples/rimp2/c2h6-scf.nwc | 26 + examples/rimp2/fit.lib | 910 +++++++++++++++++++++++++++++++++ examples/rimp2/h2o-rifc02.nwc | 11 + examples/rimp2/h2o-rifc02.out | 234 +++++++++ examples/rimp2/h2o-scf.nwc | 21 + examples/rimp2/hf-rifc02.nwc | 11 + examples/rimp2/hf-rifc02.out | 234 +++++++++ examples/rimp2/hf-scf.nwc | 20 + 16 files changed, 2227 insertions(+) create mode 100644 examples/rimp2/README create mode 100644 examples/rimp2/c2h6-ri00.nwc create mode 100644 examples/rimp2/c2h6-rifc00.nwc create mode 100644 examples/rimp2/c2h6-rifc00.out create mode 100644 examples/rimp2/c2h6-rifc01.nwc create mode 100644 examples/rimp2/c2h6-rifc01.out create mode 100644 examples/rimp2/c2h6-rifc02.nwc create mode 100644 examples/rimp2/c2h6-rifc02.out create mode 100644 examples/rimp2/c2h6-scf.nwc create mode 100644 examples/rimp2/fit.lib create mode 100644 examples/rimp2/h2o-rifc02.nwc create mode 100644 examples/rimp2/h2o-rifc02.out create mode 100644 examples/rimp2/h2o-scf.nwc create mode 100644 examples/rimp2/hf-rifc02.nwc create mode 100644 examples/rimp2/hf-rifc02.out create mode 100644 examples/rimp2/hf-scf.nwc diff --git a/examples/rimp2/README b/examples/rimp2/README new file mode 100644 index 0000000000..da67916ef7 --- /dev/null +++ b/examples/rimp2/README @@ -0,0 +1,8 @@ +$Id: README,v 1.1 1995-06-17 20:06:53 gg502 Exp $ + +Here are a few small examples of RI-MP2 calculations, along with the +associated SCF input decks. Most of them freeze a couple of core +orbitals, but one of the C2H6 ones doesn't. They all take the fitting +basis sets from fit.lib. + +These jobs were run on a KSR2 (circus) on 17 June 1995. diff --git a/examples/rimp2/c2h6-ri00.nwc b/examples/rimp2/c2h6-ri00.nwc new file mode 100644 index 0000000000..d44d1e48ec --- /dev/null +++ b/examples/rimp2/c2h6-ri00.nwc @@ -0,0 +1,11 @@ +restart c2h6 + +#set "mp2:input vectors" c2h6.movecs + +basis "ri-mp2 basis" +C library cc-pvdz-uncon file fit.lib +H library cc-pvdz-uncon file fit.lib +end + +task rimp2 + diff --git a/examples/rimp2/c2h6-rifc00.nwc b/examples/rimp2/c2h6-rifc00.nwc new file mode 100644 index 0000000000..80a9f89d08 --- /dev/null +++ b/examples/rimp2/c2h6-rifc00.nwc @@ -0,0 +1,12 @@ +restart c2h6 + +#set "mp2:input vectors" c2h6.movecs +set "mp2:freeze orbitals" integer 1 2 + +basis "ri-mp2 basis" +C library cc-pvdz-uncon file fit.lib +H library cc-pvdz-uncon file fit.lib +end + +task rimp2 + diff --git a/examples/rimp2/c2h6-rifc00.out b/examples/rimp2/c2h6-rifc00.out new file mode 100644 index 0000000000..b1e02c6f4c --- /dev/null +++ b/examples/rimp2/c2h6-rifc00.out @@ -0,0 +1,227 @@ +allocation unit: 524288K, max shmem: 52428800K + argument 1 = c2h6-rifc00.nwc + argument 2 = -master + argument 3 = circusf.pnl.gov + argument 4 = 1179 + argument 5 = 1 + argument 6 = 8 + argument 7 = 0 + argument 8 = 0 + + + + + North West CHEM (NWCHEM) + ------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest Laboratory + Richland, WA 99352 + + + + + + Job information + --------------- + + hostname = circus + program = nwchem + date = Sat Jun 17 15:59:20 1995 + compiled = Sat Jun 17 15:57:25 EDT 1995 + source = /home/gg502/proj/nwchem-950616 + input = c2h6-rifc00.nwc + nproc = 8 + + + Memory information + ------------------ + + heap = 314573 doubles + stack = 314573 doubles + global = 2516582 doubles (allocated separately from heap & stack) + total = 3145728 doubles + verify = yes + + + file prefix = c2h6 + + + NWCHEM Input Module + ------------------- + + + Basis "ri-mp2 basis" -> "" + ----- + C (Carbon) + ---------- + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 6665.000000 0.000692 + + 2 S 1000.000000 0.005329 + + 3 S 228.000000 0.027077 + + 4 S 64.710000 0.101718 + + 5 S 21.060000 0.274740 + + 6 S 7.495000 0.448564 + + 7 S 2.797000 0.285074 + + 8 S 0.521500 0.015204 + + 9 S 0.159600 -0.003191 + + 10 P 9.439000 0.038109 + + 11 P 2.002000 0.209480 + + 12 P 0.545600 0.508557 + + 13 P 0.151700 0.468842 + + 14 D 0.550000 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 13.010000 0.019685 + + 2 S 1.962000 0.137977 + + 3 S 0.444600 0.478148 + + 4 S 0.122000 0.501240 + + 5 S 0.122000 1.000000 + + 6 P 0.727000 1.000000 + + + Read molecular orbitals from c2h6.movecs + + + Read molecular orbitals from c2h6.movecs + + NWCHEM RI-MP2 Energy + -------------------- + C2H6, cc-pVDZ basis, SCF optimized geometry + + + + Nr. of AO basis functions: 60 + Nr. of fitting basis functions: 102 + Nr. of MO spin cases: 1 + Nr. of MOs in SCF reference: 60 + Nr. of occupied MOs in SCF ref.: 9 + Nr. of virtual MOs in SCF ref.: 51 + Nr. of MOs to be correlated: 58 + Nr. of occupied MOs correlated: 7 + Nr. of virtual MOs correlated: 51 + + RI integral approximation: 'V' + Threshold for Schwarz screening: 1.000E-08 + Base file name for MO integrals 'mo3cint' + + SCF reference file: 'c2h6.movecs' + SCF reference title: 'C2H6, cc-pVDZ basis, SCF optimized geometry' + + + ****************** + * IMPORTANT NOTE * + ****************** + This correlated calculation is based on an SCF reference in which + orbitals have been frozen or rearranged relative to the result of the + SCF calculation. From this point on, the orbitals are labeled in the + 'correlated basis'. + + Transformation block size 7, requiring 1 integral passes. + XForm_3cInts: Completed 1: 7 pass. @Sat Jun 17 15:59:36 1995 + Energy evaluation using block sizes 7 7 + RIMP2_V_E2: Approx. ints. done ( 1: 7, 1: 7) @Sat Jun 17 15:59:37 1995 + RIMP2_V_E2: Copy to B done ( 1: 7, 1: 7) @Sat Jun 17 15:59:37 1995 + RIMP2_V_E2: Denominators done ( 1: 7, 1: 7) @Sat Jun 17 15:59:37 1995 + RIMP2_V_E2: Completed block ( 1: 7, 1: 7) @Sat Jun 17 15:59:37 1995 + ------------- + RI-MP2 energy + ------------- + Reference energy: -79.235115497896075 + Correlation energy: -0.307697955678070 + Total RI-MP2 energy: -79.542813453574141 + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.25D-06 seconds/call + + Nr. of calls CPU time (s) Wall time (s) + ------------------------- --------------------- --------------------- + Name Min Avg Max Min Avg Max Min Avg Max + Overall 1 1 1 0. 0. 0. 15. 15. 15. + 3c integral xform. 1 1 1 0. 0. 0. 5.0 5.0 5.0 + Energy 1 1 1 0. 0. 0. 0.54 0.54 0.54 + 3c integral generati 1 1 1 0. 0. 0. 2.8 3.9 4.7 + First 2/3 xform. 3 3 3 0. 0. 0. 2.92E-02 4.61E-02 6.91E-02 + Final 1/3 xform. 1 1 1 0. 0. 0. 7.90E-02 7.91E-02 7.94E-02 + Write 3c integrals 1 1 1 0. 0. 0. 3.84E-02 4.27E-02 4.59E-02 + Read 3c integrals 2 2 2 0. 0. 0. 6.52E-02 7.06E-02 8.38E-02 + 2c integral generati 1 1 1 0. 0. 0. 1.9 1.9 1.9 + V^{-1/2} 1 1 1 0. 0. 0. 6.5 6.5 6.5 + Schwarz 4c 1 1 1 0. 0. 0. 0.30 0.30 0.30 + Schwarz 2c 1 1 1 0. 0. 0. 1.96E-02 1.98E-02 2.05E-02 + GA Create 3 3 3 0. 0. 0. 1.32E-02 1.33E-02 1.33E-02 + Form 4ci 1 1 1 0. 0. 0. 0.17 0.17 0.17 + Form A & B 1 1 1 0. 0. 0. 6.46E-02 6.47E-02 6.47E-02 + Denominators 1 1 1 0. 0. 0. 1.14E-02 1.18E-02 1.21E-02 + Pair Energies 1 1 1 0. 0. 0. 1.00E-03 9.90E-03 1.57E-02 + Det. Energy Blocking 1 1 1 0. 0. 0. 3.22E-03 3.26E-03 3.29E-03 + + Summary of allocated global arrays + ---------------------------------- + + No active global arrays + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 2 11 + current total bytes 0 0 + maximum total bytes 1152 800096 + + calls per routine: + 5 MA_alloc_get + 6 MA_allocate_heap + 0 MA_chop_stack + 6 MA_free_heap + 78 MA_get_index + 0 MA_get_next_memhandle + 2 MA_get_pointer + 1 MA_init + 0 MA_init_memhandle_iterator + 2 MA_inquire_avail + 1 MA_inquire_heap + 1 MA_inquire_stack + 72 MA_pop_stack + 1 MA_print_stats + 72 MA_push_get + 72 MA_push_stack + 3 MA_set_auto_verify + 0 MA_set_error_print + 1 MA_set_hard_fail + 202 MA_sizeof + 0 MA_sizeof_overhead + 1 MA_summarize_allocated_blocks + 443 MA_verify_allocator_stuff + Setting small eigenvalue to infinity 1 -1.2147769906654557E-13 + Creating: host=circus, user=gg502, + file=nwchem, port=1179 diff --git a/examples/rimp2/c2h6-rifc01.nwc b/examples/rimp2/c2h6-rifc01.nwc new file mode 100644 index 0000000000..d5cacec61c --- /dev/null +++ b/examples/rimp2/c2h6-rifc01.nwc @@ -0,0 +1,12 @@ +restart c2h6 + +#set "mp2:input vectors" c2h6.movecs +set "mp2:freeze orbitals" integer 1 2 + +basis "ri-mp2 basis" +C library cc-pvdz-uncon-df file fit.lib +H library cc-pvdz-uncon-d file fit.lib +end + +task rimp2 + diff --git a/examples/rimp2/c2h6-rifc01.out b/examples/rimp2/c2h6-rifc01.out new file mode 100644 index 0000000000..5bac7a2840 --- /dev/null +++ b/examples/rimp2/c2h6-rifc01.out @@ -0,0 +1,238 @@ +allocation unit: 524288K, max shmem: 52428800K + argument 1 = c2h6-rifc01.nwc + argument 2 = -master + argument 3 = circusf.pnl.gov + argument 4 = 1181 + argument 5 = 1 + argument 6 = 8 + argument 7 = 0 + argument 8 = 0 + + + + + North West CHEM (NWCHEM) + ------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest Laboratory + Richland, WA 99352 + + + + + + Job information + --------------- + + hostname = circus + program = nwchem + date = Sat Jun 17 15:59:44 1995 + compiled = Sat Jun 17 15:57:25 EDT 1995 + source = /home/gg502/proj/nwchem-950616 + input = c2h6-rifc01.nwc + nproc = 8 + + + Memory information + ------------------ + + heap = 314573 doubles + stack = 314573 doubles + global = 2516582 doubles (allocated separately from heap & stack) + total = 3145728 doubles + verify = yes + + + file prefix = c2h6 + + + NWCHEM Input Module + ------------------- + + + Basis "ri-mp2 basis" -> "" + ----- + C (Carbon) + ---------- + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 6665.000000 0.000692 + + 2 S 1000.000000 0.005329 + + 3 S 228.000000 0.027077 + + 4 S 64.710000 0.101718 + + 5 S 21.060000 0.274740 + + 6 S 7.495000 0.448564 + + 7 S 2.797000 0.285074 + + 8 S 0.521500 0.015204 + + 9 S 0.159600 -0.003191 + + 10 P 9.439000 0.038109 + + 11 P 2.002000 0.209480 + + 12 P 0.545600 0.508557 + + 13 P 0.151700 0.468842 + + 14 D 0.550000 1.000000 + + 15 D 0.303400 1.000000 + + 16 F 1.100000 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 13.010000 0.019685 + + 2 S 1.962000 0.137977 + + 3 S 0.444600 0.478148 + + 4 S 0.122000 0.501240 + + 5 S 0.122000 1.000000 + + 6 P 0.727000 1.000000 + + 7 D 1.454000 1.000000 + + + Read molecular orbitals from c2h6.movecs + + + Read molecular orbitals from c2h6.movecs + + NWCHEM RI-MP2 Energy + -------------------- + C2H6, cc-pVDZ basis, SCF optimized geometry + + + + Nr. of AO basis functions: 60 + Nr. of fitting basis functions: 170 + Nr. of MO spin cases: 1 + Nr. of MOs in SCF reference: 60 + Nr. of occupied MOs in SCF ref.: 9 + Nr. of virtual MOs in SCF ref.: 51 + Nr. of MOs to be correlated: 58 + Nr. of occupied MOs correlated: 7 + Nr. of virtual MOs correlated: 51 + + RI integral approximation: 'V' + Threshold for Schwarz screening: 1.000E-08 + Base file name for MO integrals 'mo3cint' + + SCF reference file: 'c2h6.movecs' + SCF reference title: 'C2H6, cc-pVDZ basis, SCF optimized geometry' + + + ****************** + * IMPORTANT NOTE * + ****************** + This correlated calculation is based on an SCF reference in which + orbitals have been frozen or rearranged relative to the result of the + SCF calculation. From this point on, the orbitals are labeled in the + 'correlated basis'. + + Transformation block size 7, requiring 1 integral passes. + XForm_3cInts: Completed 1: 7 pass. @Sat Jun 17 16:00:05 1995 + Energy evaluation using block sizes 7 7 + RIMP2_V_E2: Approx. ints. done ( 1: 7, 1: 7) @Sat Jun 17 16:00:06 1995 + RIMP2_V_E2: Copy to B done ( 1: 7, 1: 7) @Sat Jun 17 16:00:06 1995 + RIMP2_V_E2: Denominators done ( 1: 7, 1: 7) @Sat Jun 17 16:00:06 1995 + RIMP2_V_E2: Completed block ( 1: 7, 1: 7) @Sat Jun 17 16:00:06 1995 + ------------- + RI-MP2 energy + ------------- + Reference energy: -79.235115497896075 + Correlation energy: -0.303793323563716 + Total RI-MP2 energy: -79.538908821459785 + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.27D-06 seconds/call + + Nr. of calls CPU time (s) Wall time (s) + ------------------------- --------------------- --------------------- + Name Min Avg Max Min Avg Max Min Avg Max + Overall 1 1 1 0. 0. 0. 21. 21. 21. + 3c integral xform. 1 1 1 0. 0. 0. 7.4 7.4 7.4 + Energy 1 1 1 0. 0. 0. 0.65 0.65 0.65 + 3c integral generati 1 1 1 0. 0. 0. 3.6 5.6 7.1 + First 2/3 xform. 3 3 3 0. 0. 0. 4.51E-02 4.77E-02 5.05E-02 + Final 1/3 xform. 1 1 1 0. 0. 0. 0.14 0.14 0.14 + Write 3c integrals 1 1 1 0. 0. 0. 6.17E-02 6.40E-02 6.87E-02 + Read 3c integrals 2 2 2 0. 0. 0. 0.11 0.12 0.12 + 2c integral generati 1 1 1 0. 0. 0. 9.0 9.0 9.0 + V^{-1/2} 1 1 1 0. 0. 0. 2.9 2.9 2.9 + Schwarz 4c 1 1 1 0. 0. 0. 0.31 0.31 0.31 + Schwarz 2c 1 1 1 0. 0. 0. 5.72E-03 6.99E-03 9.25E-03 + GA Create 3 3 3 0. 0. 0. 1.25E-02 1.25E-02 1.25E-02 + Form 4ci 1 1 1 0. 0. 0. 0.23 0.23 0.23 + Form A & B 1 1 1 0. 0. 0. 6.15E-02 6.15E-02 6.15E-02 + Denominators 1 1 1 0. 0. 0. 1.16E-02 1.21E-02 1.33E-02 + Pair Energies 1 1 1 0. 0. 0. 1.05E-03 9.82E-03 1.68E-02 + Det. Energy Blocking 1 1 1 0. 0. 0. 3.44E-03 3.54E-03 3.58E-03 + + Summary of allocated global arrays + ---------------------------------- + + No active global arrays + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 2 11 + current total bytes 0 0 + maximum total bytes 1152 874584 + + calls per routine: + 5 MA_alloc_get + 6 MA_allocate_heap + 0 MA_chop_stack + 6 MA_free_heap + 78 MA_get_index + 0 MA_get_next_memhandle + 2 MA_get_pointer + 1 MA_init + 0 MA_init_memhandle_iterator + 2 MA_inquire_avail + 1 MA_inquire_heap + 1 MA_inquire_stack + 72 MA_pop_stack + 1 MA_print_stats + 72 MA_push_get + 72 MA_push_stack + 3 MA_set_auto_verify + 0 MA_set_error_print + 1 MA_set_hard_fail + 202 MA_sizeof + 0 MA_sizeof_overhead + 1 MA_summarize_allocated_blocks + 443 MA_verify_allocator_stuff + Setting small eigenvalue to infinity 1 -9.3039640581172196E-14 + Setting small eigenvalue to infinity 2 -9.3039640581172196E-14 + Setting small eigenvalue to infinity 3 -9.3039640581172196E-14 + Setting small eigenvalue to infinity 4 -9.3039640581172196E-14 + Setting small eigenvalue to infinity 5 -9.3039640581172196E-14 + Setting small eigenvalue to infinity 6 -9.3039640581172196E-14 + Creating: host=circus, user=gg502, + file=nwchem, port=1181 diff --git a/examples/rimp2/c2h6-rifc02.nwc b/examples/rimp2/c2h6-rifc02.nwc new file mode 100644 index 0000000000..0acc327b6f --- /dev/null +++ b/examples/rimp2/c2h6-rifc02.nwc @@ -0,0 +1,12 @@ +restart c2h6 + +#set "mp2:input vectors" c2h6.movecs +set "mp2:freeze orbitals" integer 1 2 + +basis "ri-mp2 basis" +C library cc-pvdz-uncon-df file fit.lib +H library cc-pvdz-uncon-pd file fit.lib +end + +task rimp2 + diff --git a/examples/rimp2/c2h6-rifc02.out b/examples/rimp2/c2h6-rifc02.out new file mode 100644 index 0000000000..900672026c --- /dev/null +++ b/examples/rimp2/c2h6-rifc02.out @@ -0,0 +1,240 @@ +allocation unit: 524288K, max shmem: 52428800K + argument 1 = c2h6-rifc02.nwc + argument 2 = -master + argument 3 = circusf.pnl.gov + argument 4 = 1183 + argument 5 = 1 + argument 6 = 8 + argument 7 = 0 + argument 8 = 0 + + + + + North West CHEM (NWCHEM) + ------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest Laboratory + Richland, WA 99352 + + + + + + Job information + --------------- + + hostname = circus + program = nwchem + date = Sat Jun 17 16:00:13 1995 + compiled = Sat Jun 17 15:57:25 EDT 1995 + source = /home/gg502/proj/nwchem-950616 + input = c2h6-rifc02.nwc + nproc = 8 + + + Memory information + ------------------ + + heap = 314573 doubles + stack = 314573 doubles + global = 2516582 doubles (allocated separately from heap & stack) + total = 3145728 doubles + verify = yes + + + file prefix = c2h6 + + + NWCHEM Input Module + ------------------- + + + Basis "ri-mp2 basis" -> "" + ----- + C (Carbon) + ---------- + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 6665.000000 0.000692 + + 2 S 1000.000000 0.005329 + + 3 S 228.000000 0.027077 + + 4 S 64.710000 0.101718 + + 5 S 21.060000 0.274740 + + 6 S 7.495000 0.448564 + + 7 S 2.797000 0.285074 + + 8 S 0.521500 0.015204 + + 9 S 0.159600 -0.003191 + + 10 P 9.439000 0.038109 + + 11 P 2.002000 0.209480 + + 12 P 0.545600 0.508557 + + 13 P 0.151700 0.468842 + + 14 D 0.550000 1.000000 + + 15 D 0.303400 1.000000 + + 16 F 1.100000 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 13.010000 0.019685 + + 2 S 1.962000 0.137977 + + 3 S 0.444600 0.478148 + + 4 S 0.122000 0.501240 + + 5 S 0.122000 1.000000 + + 6 P 0.727000 1.000000 + + 7 P 1.454000 1.000000 + + 8 D 1.454000 1.000000 + + + Read molecular orbitals from c2h6.movecs + + + Read molecular orbitals from c2h6.movecs + + NWCHEM RI-MP2 Energy + -------------------- + C2H6, cc-pVDZ basis, SCF optimized geometry + + + + Nr. of AO basis functions: 60 + Nr. of fitting basis functions: 188 + Nr. of MO spin cases: 1 + Nr. of MOs in SCF reference: 60 + Nr. of occupied MOs in SCF ref.: 9 + Nr. of virtual MOs in SCF ref.: 51 + Nr. of MOs to be correlated: 58 + Nr. of occupied MOs correlated: 7 + Nr. of virtual MOs correlated: 51 + + RI integral approximation: 'V' + Threshold for Schwarz screening: 1.000E-08 + Base file name for MO integrals 'mo3cint' + + SCF reference file: 'c2h6.movecs' + SCF reference title: 'C2H6, cc-pVDZ basis, SCF optimized geometry' + + + ****************** + * IMPORTANT NOTE * + ****************** + This correlated calculation is based on an SCF reference in which + orbitals have been frozen or rearranged relative to the result of the + SCF calculation. From this point on, the orbitals are labeled in the + 'correlated basis'. + + Transformation block size 7, requiring 1 integral passes. + XForm_3cInts: Completed 1: 7 pass. @Sat Jun 17 16:00:32 1995 + Energy evaluation using block sizes 7 7 + RIMP2_V_E2: Approx. ints. done ( 1: 7, 1: 7) @Sat Jun 17 16:00:33 1995 + RIMP2_V_E2: Copy to B done ( 1: 7, 1: 7) @Sat Jun 17 16:00:33 1995 + RIMP2_V_E2: Denominators done ( 1: 7, 1: 7) @Sat Jun 17 16:00:33 1995 + RIMP2_V_E2: Completed block ( 1: 7, 1: 7) @Sat Jun 17 16:00:33 1995 + ------------- + RI-MP2 energy + ------------- + Reference energy: -79.235115497896075 + Correlation energy: -0.306233173226324 + Total RI-MP2 energy: -79.541348671122392 + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.22D-06 seconds/call + + Nr. of calls CPU time (s) Wall time (s) + ------------------------- --------------------- --------------------- + Name Min Avg Max Min Avg Max Min Avg Max + Overall 1 1 1 0. 0. 0. 19. 19. 19. + 3c integral xform. 1 1 1 0. 0. 0. 8.2 8.2 8.2 + Energy 1 1 1 0. 0. 0. 0.69 0.69 0.69 + 3c integral generati 1 1 1 0. 0. 0. 1.9 6.2 7.9 + First 2/3 xform. 3 3 3 0. 0. 0. 2.08E-02 5.22E-02 5.92E-02 + Final 1/3 xform. 1 1 1 0. 0. 0. 0.15 0.15 0.15 + Write 3c integrals 1 1 1 0. 0. 0. 2.63E-02 6.75E-02 7.78E-02 + Read 3c integrals 2 2 2 0. 0. 0. 4.64E-02 0.13 0.15 + 2c integral generati 1 1 1 0. 0. 0. 4.7 4.7 4.7 + V^{-1/2} 1 1 1 0. 0. 0. 3.6 3.6 3.6 + Schwarz 4c 1 1 1 0. 0. 0. 1.2 1.2 1.2 + Schwarz 2c 1 1 1 0. 0. 0. 5.13E-03 7.40E-03 9.18E-03 + GA Create 3 3 3 0. 0. 0. 1.24E-02 1.24E-02 1.25E-02 + Form 4ci 1 1 1 0. 0. 0. 0.25 0.25 0.25 + Form A & B 1 1 1 0. 0. 0. 6.00E-02 6.00E-02 6.00E-02 + Denominators 1 1 1 0. 0. 0. 1.14E-02 1.18E-02 1.22E-02 + Pair Energies 1 1 1 0. 0. 0. 1.06E-03 1.06E-02 1.57E-02 + Det. Energy Blocking 1 1 1 0. 0. 0. 3.84E-03 3.93E-03 3.97E-03 + + Summary of allocated global arrays + ---------------------------------- + + No active global arrays + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 2 11 + current total bytes 0 0 + maximum total bytes 1152 1087704 + + calls per routine: + 5 MA_alloc_get + 6 MA_allocate_heap + 0 MA_chop_stack + 6 MA_free_heap + 78 MA_get_index + 0 MA_get_next_memhandle + 2 MA_get_pointer + 1 MA_init + 0 MA_init_memhandle_iterator + 2 MA_inquire_avail + 1 MA_inquire_heap + 1 MA_inquire_stack + 72 MA_pop_stack + 1 MA_print_stats + 72 MA_push_get + 72 MA_push_stack + 3 MA_set_auto_verify + 0 MA_set_error_print + 1 MA_set_hard_fail + 202 MA_sizeof + 0 MA_sizeof_overhead + 1 MA_summarize_allocated_blocks + 443 MA_verify_allocator_stuff + Setting small eigenvalue to infinity 1 -5.1145111203003716E-15 + Setting small eigenvalue to infinity 2 -5.1145111203003716E-15 + Setting small eigenvalue to infinity 3 -5.1145111203003716E-15 + Setting small eigenvalue to infinity 4 -5.1145111203003716E-15 + Setting small eigenvalue to infinity 5 -5.1145111203003716E-15 + Setting small eigenvalue to infinity 6 -5.1145111203003716E-15 + Creating: host=circus, user=gg502, + file=nwchem, port=1183 diff --git a/examples/rimp2/c2h6-scf.nwc b/examples/rimp2/c2h6-scf.nwc new file mode 100644 index 0000000000..83d8d0b98a --- /dev/null +++ b/examples/rimp2/c2h6-scf.nwc @@ -0,0 +1,26 @@ +start c2h6 + +title +C2H6, cc-pVDZ basis, SCF optimized geometry + +geometry +C 6 -1.4283194667 0.4026995833 0.0000000000 +C 6 1.4283494333 0.7864895833 0.0000000000 +H 1 -2.4268931667 2.2101424833 0.0000000000 +H 1 -2.0424631667 -0.6506208167 -1.6665333000 +H 1 -2.0424631667 -0.6506208167 1.6665333000 +H 1 2.4268432333 -1.0210008167 0.0000000000 +H 1 2.0425432333 1.8397924833 -1.6665233000 +H 1 2.0425432333 1.8397924833 1.6665233000 +end + +basis +H library cc-pVDZ +C library cc-pVDZ +end + +scf + thresh 1.0e-8 +end + +task scf diff --git a/examples/rimp2/fit.lib b/examples/rimp2/fit.lib new file mode 100644 index 0000000000..d0e6e598b1 --- /dev/null +++ b/examples/rimp2/fit.lib @@ -0,0 +1,910 @@ +basis h_cc-pvdz-uncon +h s + 13.01000000 0.01968500 +h s + 1.96200000 0.13797700 +h s + 0.44460000 0.47814800 +h s + 0.12200000 0.50124000 +h s + 0.12200000 1.00000000 +h p + 0.72700000 1.00000000 +end +# d fn from most diffuse p*p +basis h_cc-pvdz-uncon-d +h s + 13.01000000 0.01968500 +h s + 1.96200000 0.13797700 +h s + 0.44460000 0.47814800 +h s + 0.12200000 0.50124000 +h s + 0.12200000 1.00000000 +h p + 0.72700000 1.00000000 +h d + 1.454 1.0 +end +# p fn from most diffuse p*p +# d fn from most diffuse p*p +basis h_cc-pvdz-uncon-pd +h s + 13.01000000 0.01968500 +h s + 1.96200000 0.13797700 +h s + 0.44460000 0.47814800 +h s + 0.12200000 0.50124000 +h s + 0.12200000 1.00000000 +h p + 0.72700000 1.00000000 +h p + 1.454 1.0 +h d + 1.454 1.0 +end +# p fn from most diffuse p*p +# d fn from most diffuse p*p +# p fn from tighest s*p +basis h_cc-pvdz-uncon-2pd +h s + 13.01000000 0.01968500 +h s + 1.96200000 0.13797700 +h s + 0.44460000 0.47814800 +h s + 0.12200000 0.50124000 +h s + 0.12200000 1.00000000 +h p + 0.72700000 1.00000000 +h p + 1.454 1.0 +h d + 1.454 1.0 +h p + 13.737 1.0 +end +# p fn from most diffuse p*p +# d fn from most diffuse p*p +# s fn from tighest s*s +basis h_cc-pvdz-uncon-spd +h s + 13.01000000 0.01968500 +h s + 1.96200000 0.13797700 +h s + 0.44460000 0.47814800 +h s + 0.12200000 0.50124000 +h s + 0.12200000 1.00000000 +h p + 0.72700000 1.00000000 +h p + 1.454 1.0 +h d + 1.454 1.0 +h s + 26.02 1.0 +end +basis c_cc-pvdz-uncon +c s + 6665.00000000 0.00069200 +c s + 1000.00000000 0.00532900 +c s + 228.00000000 0.02707700 +c s + 64.71000000 0.10171800 +c s + 21.06000000 0.27474000 +c s + 7.49500000 0.44856400 +c s + 2.79700000 0.28507400 +c s + 0.52150000 0.01520400 +c s + 0.15960000 -0.00319100 +c p + 9.43900000 0.03810900 +c p + 2.00200000 0.20948000 +c p + 0.54560000 0.50855700 +c p + 0.15170000 0.46884200 +c d + 0.55000000 1.00000000 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +basis c_cc-pvdz-uncon-df +c s + 6665.00000000 0.00069200 +c s + 1000.00000000 0.00532900 +c s + 228.00000000 0.02707700 +c s + 64.71000000 0.10171800 +c s + 21.06000000 0.27474000 +c s + 7.49500000 0.44856400 +c s + 2.79700000 0.28507400 +c s + 0.52150000 0.01520400 +c s + 0.15960000 -0.00319100 +c p + 9.43900000 0.03810900 +c p + 2.00200000 0.20948000 +c p + 0.54560000 0.50855700 +c p + 0.15170000 0.46884200 +c d + 0.55000000 1.00000000 +c d + 0.3034 1.0 +c f + 1.1 1.0 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +# d fn from tighest p*p +basis c_cc-pvdz-uncon-2df +c s + 6665.00000000 0.00069200 +c s + 1000.00000000 0.00532900 +c s + 228.00000000 0.02707700 +c s + 64.71000000 0.10171800 +c s + 21.06000000 0.27474000 +c s + 7.49500000 0.44856400 +c s + 2.79700000 0.28507400 +c s + 0.52150000 0.01520400 +c s + 0.15960000 -0.00319100 +c p + 9.43900000 0.03810900 +c p + 2.00200000 0.20948000 +c p + 0.54560000 0.50855700 +c p + 0.15170000 0.46884200 +c d + 0.55000000 1.00000000 +c d + 0.3034 1.0 +c f + 1.1 1.0 +c d + 18.878 1.0 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +# d fn from most diffuse d*d +basis c_cc-pvdz-uncon-2df-a +c s + 6665.00000000 0.00069200 +c s + 1000.00000000 0.00532900 +c s + 228.00000000 0.02707700 +c s + 64.71000000 0.10171800 +c s + 21.06000000 0.27474000 +c s + 7.49500000 0.44856400 +c s + 2.79700000 0.28507400 +c s + 0.52150000 0.01520400 +c s + 0.15960000 -0.00319100 +c p + 9.43900000 0.03810900 +c p + 2.00200000 0.20948000 +c p + 0.54560000 0.50855700 +c p + 0.15170000 0.46884200 +c d + 0.55000000 1.00000000 +c d + 0.3034 1.0 +c f + 1.1 1.0 +c d + 1.1 1.0 +end +# d fn from first three most significant p*p +# f fn from most diffuse d*d +basis c_cc-pvdz-uncon-3df-a +c s + 6665.00000000 0.00069200 +c s + 1000.00000000 0.00532900 +c s + 228.00000000 0.02707700 +c s + 64.71000000 0.10171800 +c s + 21.06000000 0.27474000 +c s + 7.49500000 0.44856400 +c s + 2.79700000 0.28507400 +c s + 0.52150000 0.01520400 +c s + 0.15960000 -0.00319100 +c p + 9.43900000 0.03810900 +c p + 2.00200000 0.20948000 +c p + 0.54560000 0.50855700 +c p + 0.15170000 0.46884200 +c d + 0.55000000 1.00000000 +c d + 0.3034 1.0 +c f + 1.1 1.0 +c d + 1.1 1.0 +c d + 2.5476 1.0 +end +# s & p half of most diffuse exponents +# d fn from first three most significant p*p +# f fn from most diffuse d*d +basis c_cc-pvdz-uncon-sp3df-a +c s + 6665.00000000 0.00069200 +c s + 1000.00000000 0.00532900 +c s + 228.00000000 0.02707700 +c s + 64.71000000 0.10171800 +c s + 21.06000000 0.27474000 +c s + 7.49500000 0.44856400 +c s + 2.79700000 0.28507400 +c s + 0.52150000 0.01520400 +c s + 0.15960000 -0.00319100 +c p + 9.43900000 0.03810900 +c p + 2.00200000 0.20948000 +c p + 0.54560000 0.50855700 +c p + 0.15170000 0.46884200 +c d + 0.55000000 1.00000000 +c d + 0.3034 1.0 +c f + 1.1 1.0 +c d + 1.1 1.0 +c d + 2.5476 1.0 +c s + 0.08 1.0 +c p + 0.075 1.0 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +# s fn from tightest s*s +# p fn from tightest p*p +basis c_cc-pvdz-uncon-spdf +c s + 6665.00000000 0.00069200 +c s + 1000.00000000 0.00532900 +c s + 228.00000000 0.02707700 +c s + 64.71000000 0.10171800 +c s + 21.06000000 0.27474000 +c s + 7.49500000 0.44856400 +c s + 2.79700000 0.28507400 +c s + 0.52150000 0.01520400 +c s + 0.15960000 -0.00319100 +c p + 9.43900000 0.03810900 +c p + 2.00200000 0.20948000 +c p + 0.54560000 0.50855700 +c p + 0.15170000 0.46884200 +c d + 0.55000000 1.00000000 +c d + 0.3034 1.0 +c f + 1.1 1.0 +c s + 13330.0 1.0 +c p + 18.878 1.0 +end +basis o_cc-pvdz-uncon +o s + 11720.00000000 0.00071000 +o s + 1759.00000000 0.00547000 +o s + 400.80000000 0.02783700 +o s + 113.70000000 0.10480000 +o s + 37.03000000 0.28306200 +o s + 13.27000000 0.44871900 +o s + 5.02500000 0.27095200 +o s + 1.01300000 0.01545800 +o s + 0.30230000 -0.00258500 +o p + 17.70000000 0.04301800 +o p + 3.85400000 0.22891300 +o p + 1.04600000 0.50872800 +o p + 0.27530000 0.46053100 +o d + 1.18500000 1.00000000 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +basis o_cc-pvdz-uncon-df +o s + 11720.00000000 0.00071000 +o s + 1759.00000000 0.00547000 +o s + 400.80000000 0.02783700 +o s + 113.70000000 0.10480000 +o s + 37.03000000 0.28306200 +o s + 13.27000000 0.44871900 +o s + 5.02500000 0.27095200 +o s + 1.01300000 0.01545800 +o s + 0.30230000 -0.00258500 +o p + 17.70000000 0.04301800 +o p + 3.85400000 0.22891300 +o p + 1.04600000 0.50872800 +o p + 0.27530000 0.46053100 +o d + 1.18500000 1.00000000 +o d + 0.5506 1.0 +o f + 2.370 1.0 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +# d fn from tighest p*p +basis o_cc-pvdz-uncon-2df +o s + 11720.00000000 0.00071000 +o s + 1759.00000000 0.00547000 +o s + 400.80000000 0.02783700 +o s + 113.70000000 0.10480000 +o s + 37.03000000 0.28306200 +o s + 13.27000000 0.44871900 +o s + 5.02500000 0.27095200 +o s + 1.01300000 0.01545800 +o s + 0.30230000 -0.00258500 +o p + 17.70000000 0.04301800 +o p + 3.85400000 0.22891300 +o p + 1.04600000 0.50872800 +o p + 0.27530000 0.46053100 +o d + 1.18500000 1.00000000 +o d + 0.5506 1.0 +o f + 2.370 1.0 +o d + 35.4 1.0 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +# d fn from most diffuse d*d +basis o_cc-pvdz-uncon-2df-a +o s + 11720.00000000 0.00071000 +o s + 1759.00000000 0.00547000 +o s + 400.80000000 0.02783700 +o s + 113.70000000 0.10480000 +o s + 37.03000000 0.28306200 +o s + 13.27000000 0.44871900 +o s + 5.02500000 0.27095200 +o s + 1.01300000 0.01545800 +o s + 0.30230000 -0.00258500 +o p + 17.70000000 0.04301800 +o p + 3.85400000 0.22891300 +o p + 1.04600000 0.50872800 +o p + 0.27530000 0.46053100 +o d + 1.18500000 1.00000000 +o d + 0.5506 1.0 +o f + 2.370 1.0 +o d + 2.370 1.0 +end +# d fn from three most important p*p +# f fn from most diffuse d*d +basis o_cc-pvdz-uncon-3df-a +o s + 11720.00000000 0.00071000 +o s + 1759.00000000 0.00547000 +o s + 400.80000000 0.02783700 +o s + 113.70000000 0.10480000 +o s + 37.03000000 0.28306200 +o s + 13.27000000 0.44871900 +o s + 5.02500000 0.27095200 +o s + 1.01300000 0.01545800 +o s + 0.30230000 -0.00258500 +o p + 17.70000000 0.04301800 +o p + 3.85400000 0.22891300 +o p + 1.04600000 0.50872800 +o p + 0.27530000 0.46053100 +o d + 1.18500000 1.00000000 +o d + 0.5506 1.0 +o f + 2.370 1.0 +o d + 2.370 1.0 +o d + 4.900 1.0 +end +# diffuse s & p at 1/2 lowest exponent +# d fn from three most important p*p +# f fn from most diffuse d*d +basis o_cc-pvdz-uncon-sp3df-a +o s + 11720.00000000 0.00071000 +o s + 1759.00000000 0.00547000 +o s + 400.80000000 0.02783700 +o s + 113.70000000 0.10480000 +o s + 37.03000000 0.28306200 +o s + 13.27000000 0.44871900 +o s + 5.02500000 0.27095200 +o s + 1.01300000 0.01545800 +o s + 0.30230000 -0.00258500 +o p + 17.70000000 0.04301800 +o p + 3.85400000 0.22891300 +o p + 1.04600000 0.50872800 +o p + 0.27530000 0.46053100 +o d + 1.18500000 1.00000000 +o d + 0.5506 1.0 +o f + 2.370 1.0 +o d + 2.370 1.0 +o d + 4.900 1.0 +o s + 0.15 1.0 +o p + 0.135 1.0 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +# s fn from tightest s*s +# p fn from tightest p*p +basis o_cc-pvdz-uncon-spdf +o s + 11720.00000000 0.00071000 +o s + 1759.00000000 0.00547000 +o s + 400.80000000 0.02783700 +o s + 113.70000000 0.10480000 +o s + 37.03000000 0.28306200 +o s + 13.27000000 0.44871900 +o s + 5.02500000 0.27095200 +o s + 1.01300000 0.01545800 +o s + 0.30230000 -0.00258500 +o p + 17.70000000 0.04301800 +o p + 3.85400000 0.22891300 +o p + 1.04600000 0.50872800 +o p + 0.27530000 0.46053100 +o d + 1.18500000 1.00000000 +o d + 0.5506 1.0 +o f + 2.370 1.0 +o s + 23440.0 1.0 +o p + 35.4 1.0 +end +basis f_cc-pvdz-uncon +f s + 14710.00000000 0.00072100 +f s + 2207.00000000 0.00555300 +f s + 502.80000000 0.02826700 +f s + 142.60000000 0.10644400 +f s + 46.47000000 0.28681400 +f s + 16.70000000 0.44864100 +f s + 6.35600000 0.26476100 +f s + 1.31600000 0.01533300 +f s + 0.38970000 -0.00233200 +f p + 22.67000000 0.04487800 +f p + 4.97700000 0.23571800 +f p + 1.34700000 0.50852100 +f p + 0.34710000 0.45812000 +f d + 1.64000000 1.00000000 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +basis f_cc-pvdz-uncon-df +f s + 14710.00000000 0.00072100 +f s + 2207.00000000 0.00555300 +f s + 502.80000000 0.02826700 +f s + 142.60000000 0.10644400 +f s + 46.47000000 0.28681400 +f s + 16.70000000 0.44864100 +f s + 6.35600000 0.26476100 +f s + 1.31600000 0.01533300 +f s + 0.38970000 -0.00233200 +f p + 22.67000000 0.04487800 +f p + 4.97700000 0.23571800 +f p + 1.34700000 0.50852100 +f p + 0.34710000 0.45812000 +f d + 1.64000000 1.00000000 +f d + 0.6942 1.0 +f f + 3.28 1.0 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +# d fn from tighest p*p +basis f_cc-pvdz-uncon-2df +f s + 14710.00000000 0.00072100 +f s + 2207.00000000 0.00555300 +f s + 502.80000000 0.02826700 +f s + 142.60000000 0.10644400 +f s + 46.47000000 0.28681400 +f s + 16.70000000 0.44864100 +f s + 6.35600000 0.26476100 +f s + 1.31600000 0.01533300 +f s + 0.38970000 -0.00233200 +f p + 22.67000000 0.04487800 +f p + 4.97700000 0.23571800 +f p + 1.34700000 0.50852100 +f p + 0.34710000 0.45812000 +f d + 1.64000000 1.00000000 +f d + 0.6942 1.0 +f f + 3.28 1.0 +f d + 45.34 1.0 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +# d fn from most diffuse d*d +basis f_cc-pvdz-uncon-2df-a +f s + 14710.00000000 0.00072100 +f s + 2207.00000000 0.00555300 +f s + 502.80000000 0.02826700 +f s + 142.60000000 0.10644400 +f s + 46.47000000 0.28681400 +f s + 16.70000000 0.44864100 +f s + 6.35600000 0.26476100 +f s + 1.31600000 0.01533300 +f s + 0.38970000 -0.00233200 +f p + 22.67000000 0.04487800 +f p + 4.97700000 0.23571800 +f p + 1.34700000 0.50852100 +f p + 0.34710000 0.45812000 +f d + 1.64000000 1.00000000 +f d + 0.6942 1.0 +f f + 3.28 1.0 +f d + 3.28 1.0 +end +# d fn from three most important p*p +# f fn from most diffuse d*d +basis f_cc-pvdz-uncon-3df-a +f s + 14710.00000000 0.00072100 +f s + 2207.00000000 0.00555300 +f s + 502.80000000 0.02826700 +f s + 142.60000000 0.10644400 +f s + 46.47000000 0.28681400 +f s + 16.70000000 0.44864100 +f s + 6.35600000 0.26476100 +f s + 1.31600000 0.01533300 +f s + 0.38970000 -0.00233200 +f p + 22.67000000 0.04487800 +f p + 4.97700000 0.23571800 +f p + 1.34700000 0.50852100 +f p + 0.34710000 0.45812000 +f d + 1.64000000 1.00000000 +f d + 0.6942 1.0 +f f + 3.28 1.0 +f d + 3.28 1.0 +f d + 6.324 1.0 +end +# s & p half of most diffuse in basis +# d fn from three most important p*p +# f fn from most diffuse d*d +basis f_cc-pvdz-uncon-sp3df-a +f s + 14710.00000000 0.00072100 +f s + 2207.00000000 0.00555300 +f s + 502.80000000 0.02826700 +f s + 142.60000000 0.10644400 +f s + 46.47000000 0.28681400 +f s + 16.70000000 0.44864100 +f s + 6.35600000 0.26476100 +f s + 1.31600000 0.01533300 +f s + 0.38970000 -0.00233200 +f p + 22.67000000 0.04487800 +f p + 4.97700000 0.23571800 +f p + 1.34700000 0.50852100 +f p + 0.34710000 0.45812000 +f d + 1.64000000 1.00000000 +f d + 0.6942 1.0 +f f + 3.28 1.0 +f d + 3.28 1.0 +f d + 6.324 1.0 +f s + 0.195 1.0 +f p + 0.1735 1.0 +end +# d fn from most diffuse p*p +# f fn from most diffuse d*d +# s fn from tightest s*s +# p fn from tightest p*p +basis f_cc-pvdz-uncon-spdf +f s + 14710.00000000 0.00072100 +f s + 2207.00000000 0.00555300 +f s + 502.80000000 0.02826700 +f s + 142.60000000 0.10644400 +f s + 46.47000000 0.28681400 +f s + 16.70000000 0.44864100 +f s + 6.35600000 0.26476100 +f s + 1.31600000 0.01533300 +f s + 0.38970000 -0.00233200 +f p + 22.67000000 0.04487800 +f p + 4.97700000 0.23571800 +f p + 1.34700000 0.50852100 +f p + 0.34710000 0.45812000 +f d + 1.64000000 1.00000000 +f d + 0.6942 1.0 +f f + 3.28 1.0 +f s + 29420.0 1.0 +f p + 45.34 1.0 +end diff --git a/examples/rimp2/h2o-rifc02.nwc b/examples/rimp2/h2o-rifc02.nwc new file mode 100644 index 0000000000..9a9f866b0c --- /dev/null +++ b/examples/rimp2/h2o-rifc02.nwc @@ -0,0 +1,11 @@ +restart h2o + +#set "mp2:input vectors" h2o.movecs +set "mp2:freeze orbitals" integer 1 + +basis "ri-mp2 basis" +O library cc-pvdz-uncon-df file fit.lib +H library cc-pvdz-uncon-pd file fit.lib +end + +task rimp2 diff --git a/examples/rimp2/h2o-rifc02.out b/examples/rimp2/h2o-rifc02.out new file mode 100644 index 0000000000..35c51f8bc5 --- /dev/null +++ b/examples/rimp2/h2o-rifc02.out @@ -0,0 +1,234 @@ +allocation unit: 524288K, max shmem: 52428800K + argument 1 = h2o-rifc02.nwc + argument 2 = -master + argument 3 = circusf.pnl.gov + argument 4 = 1185 + argument 5 = 1 + argument 6 = 8 + argument 7 = 0 + argument 8 = 0 + + + + + North West CHEM (NWCHEM) + ------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest Laboratory + Richland, WA 99352 + + + + + + Job information + --------------- + + hostname = circus + program = nwchem + date = Sat Jun 17 16:00:39 1995 + compiled = Sat Jun 17 15:57:25 EDT 1995 + source = /home/gg502/proj/nwchem-950616 + input = h2o-rifc02.nwc + nproc = 8 + + + Memory information + ------------------ + + heap = 314573 doubles + stack = 314573 doubles + global = 2516582 doubles (allocated separately from heap & stack) + total = 3145728 doubles + verify = yes + + + file prefix = h2o + + + NWCHEM Input Module + ------------------- + + + Basis "ri-mp2 basis" -> "" + ----- + O (Oxygen) + ---------- + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 11720.000000 0.000710 + + 2 S 1759.000000 0.005470 + + 3 S 400.800000 0.027837 + + 4 S 113.700000 0.104800 + + 5 S 37.030000 0.283062 + + 6 S 13.270000 0.448719 + + 7 S 5.025000 0.270952 + + 8 S 1.013000 0.015458 + + 9 S 0.302300 -0.002585 + + 10 P 17.700000 0.043018 + + 11 P 3.854000 0.228913 + + 12 P 1.046000 0.508728 + + 13 P 0.275300 0.460531 + + 14 D 1.185000 1.000000 + + 15 D 0.550600 1.000000 + + 16 F 2.370000 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 13.010000 0.019685 + + 2 S 1.962000 0.137977 + + 3 S 0.444600 0.478148 + + 4 S 0.122000 0.501240 + + 5 S 0.122000 1.000000 + + 6 P 0.727000 1.000000 + + 7 P 1.454000 1.000000 + + 8 D 1.454000 1.000000 + + + Read molecular orbitals from h2o.movecs + + + Read molecular orbitals from h2o.movecs + + NWCHEM RI-MP2 Energy + -------------------- + H2O, cc-pVDZ basis, SCF optimized geometry + + + + Nr. of AO basis functions: 25 + Nr. of fitting basis functions: 77 + Nr. of MO spin cases: 1 + Nr. of MOs in SCF reference: 25 + Nr. of occupied MOs in SCF ref.: 5 + Nr. of virtual MOs in SCF ref.: 20 + Nr. of MOs to be correlated: 24 + Nr. of occupied MOs correlated: 4 + Nr. of virtual MOs correlated: 20 + + RI integral approximation: 'V' + Threshold for Schwarz screening: 1.000E-08 + Base file name for MO integrals 'mo3cint' + + SCF reference file: 'h2o.movecs' + SCF reference title: 'H2O, cc-pVDZ basis, SCF optimized geometry' + + + ****************** + * IMPORTANT NOTE * + ****************** + This correlated calculation is based on an SCF reference in which + orbitals have been frozen or rearranged relative to the result of the + SCF calculation. From this point on, the orbitals are labeled in the + 'correlated basis'. + + Transformation block size 4, requiring 1 integral passes. + XForm_3cInts: Completed 1: 4 pass. @Sat Jun 17 16:00:43 1995 + Energy evaluation using block sizes 4 4 + RIMP2_V_E2: Approx. ints. done ( 1: 4, 1: 4) @Sat Jun 17 16:00:43 1995 + RIMP2_V_E2: Copy to B done ( 1: 4, 1: 4) @Sat Jun 17 16:00:43 1995 + RIMP2_V_E2: Denominators done ( 1: 4, 1: 4) @Sat Jun 17 16:00:43 1995 + RIMP2_V_E2: Completed block ( 1: 4, 1: 4) @Sat Jun 17 16:00:43 1995 + ------------- + RI-MP2 energy + ------------- + Reference energy: -76.027389123373652 + Correlation energy: -0.205508684629465 + Total RI-MP2 energy: -76.232897808003116 + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.25D-06 seconds/call + + Nr. of calls CPU time (s) Wall time (s) + ------------------------- --------------------- --------------------- + Name Min Avg Max Min Avg Max Min Avg Max + Overall 1 1 1 0. 0. 0. 3.1 3.1 3.1 + 3c integral xform. 1 1 1 0. 0. 0. 0.79 0.79 0.79 + Energy 1 1 1 0. 0. 0. 0.22 0.22 0.22 + 3c integral generati 0 0 1 0. 0. 0. 0. 0.40 0.71 + First 2/3 xform. 0 2 3 0. 0. 0. 0. 1.48E-02 2.61E-02 + Final 1/3 xform. 1 1 1 0. 0. 0. 3.34E-02 3.34E-02 3.34E-02 + Write 3c integrals 1 1 1 0. 0. 0. 1.03E-04 6.10E-03 1.06E-02 + Read 3c integrals 2 2 2 0. 0. 0. 1.01E-04 1.12E-02 1.85E-02 + 2c integral generati 1 1 1 0. 0. 0. 0.41 0.41 0.41 + V^{-1/2} 1 1 1 0. 0. 0. 0.69 0.69 0.69 + Schwarz 4c 1 1 1 0. 0. 0. 0.18 0.18 0.18 + Schwarz 2c 1 1 1 0. 0. 0. 2.20E-03 4.56E-03 7.54E-03 + GA Create 3 3 3 0. 0. 0. 8.26E-03 8.28E-03 8.31E-03 + Form 4ci 1 1 1 0. 0. 0. 3.49E-02 3.59E-02 3.61E-02 + Form A & B 1 1 1 0. 0. 0. 3.70E-03 3.71E-03 3.72E-03 + Denominators 1 1 1 0. 0. 0. 7.49E-04 7.69E-04 7.79E-04 + Pair Energies 1 1 1 0. 0. 0. 5.36E-04 7.76E-03 1.10E-02 + Det. Energy Blocking 1 1 1 0. 0. 0. 2.88E-03 2.98E-03 3.01E-03 + + Summary of allocated global arrays + ---------------------------------- + + No active global arrays + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 2 11 + current total bytes 0 0 + maximum total bytes 592 800096 + + calls per routine: + 5 MA_alloc_get + 6 MA_allocate_heap + 0 MA_chop_stack + 6 MA_free_heap + 68 MA_get_index + 0 MA_get_next_memhandle + 2 MA_get_pointer + 1 MA_init + 0 MA_init_memhandle_iterator + 2 MA_inquire_avail + 1 MA_inquire_heap + 1 MA_inquire_stack + 62 MA_pop_stack + 1 MA_print_stats + 62 MA_push_get + 62 MA_push_stack + 3 MA_set_auto_verify + 0 MA_set_error_print + 1 MA_set_hard_fail + 202 MA_sizeof + 0 MA_sizeof_overhead + 1 MA_summarize_allocated_blocks + 413 MA_verify_allocator_stuff + Creating: host=circus, user=gg502, + file=nwchem, port=1185 diff --git a/examples/rimp2/h2o-scf.nwc b/examples/rimp2/h2o-scf.nwc new file mode 100644 index 0000000000..c949447e91 --- /dev/null +++ b/examples/rimp2/h2o-scf.nwc @@ -0,0 +1,21 @@ +start h2o + +title +H2O, cc-pVDZ basis, SCF optimized geometry + +geometry +H 1 0.0000000000 1.4140780900 -1.1031626600 +H 1 0.0000000000 -1.4140780900 -1.1031626600 +O 8 0.0000000000 0.0000000000 -0.0080100000 +end + +basis +H library cc-pVDZ +O library cc-pVDZ +end + +scf + thresh 1.0e-8 +end + +task scf diff --git a/examples/rimp2/hf-rifc02.nwc b/examples/rimp2/hf-rifc02.nwc new file mode 100644 index 0000000000..c1964cedf2 --- /dev/null +++ b/examples/rimp2/hf-rifc02.nwc @@ -0,0 +1,11 @@ +restart hf + +#set "mp2:input vectors" hf.movecs +set "mp2:freeze orbitals" integer 1 + +basis "ri-mp2 basis" +F library cc-pvdz-uncon-df file fit.lib +H library cc-pvdz-uncon-pd file fit.lib +end + +task rimp2 diff --git a/examples/rimp2/hf-rifc02.out b/examples/rimp2/hf-rifc02.out new file mode 100644 index 0000000000..438f356f77 --- /dev/null +++ b/examples/rimp2/hf-rifc02.out @@ -0,0 +1,234 @@ +allocation unit: 524288K, max shmem: 52428800K + argument 1 = hf-rifc02.nwc + argument 2 = -master + argument 3 = circusf.pnl.gov + argument 4 = 1187 + argument 5 = 1 + argument 6 = 8 + argument 7 = 0 + argument 8 = 0 + + + + + North West CHEM (NWCHEM) + ------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest Laboratory + Richland, WA 99352 + + + + + + Job information + --------------- + + hostname = circus + program = nwchem + date = Sat Jun 17 16:00:50 1995 + compiled = Sat Jun 17 15:57:25 EDT 1995 + source = /home/gg502/proj/nwchem-950616 + input = hf-rifc02.nwc + nproc = 8 + + + Memory information + ------------------ + + heap = 314573 doubles + stack = 314573 doubles + global = 2516582 doubles (allocated separately from heap & stack) + total = 3145728 doubles + verify = yes + + + file prefix = hf + + + NWCHEM Input Module + ------------------- + + + Basis "ri-mp2 basis" -> "" + ----- + F (Fluorine) + ------------ + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 14710.000000 0.000721 + + 2 S 2207.000000 0.005553 + + 3 S 502.800000 0.028267 + + 4 S 142.600000 0.106444 + + 5 S 46.470000 0.286814 + + 6 S 16.700000 0.448641 + + 7 S 6.356000 0.264761 + + 8 S 1.316000 0.015333 + + 9 S 0.389700 -0.002332 + + 10 P 22.670000 0.044878 + + 11 P 4.977000 0.235718 + + 12 P 1.347000 0.508521 + + 13 P 0.347100 0.458120 + + 14 D 1.640000 1.000000 + + 15 D 0.694200 1.000000 + + 16 F 3.280000 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 S 13.010000 0.019685 + + 2 S 1.962000 0.137977 + + 3 S 0.444600 0.478148 + + 4 S 0.122000 0.501240 + + 5 S 0.122000 1.000000 + + 6 P 0.727000 1.000000 + + 7 P 1.454000 1.000000 + + 8 D 1.454000 1.000000 + + + Read molecular orbitals from hf.movecs + + + Read molecular orbitals from hf.movecs + + NWCHEM RI-MP2 Energy + -------------------- + HF, cc-pVDZ basis, SCF optimized geometry + + + + Nr. of AO basis functions: 20 + Nr. of fitting basis functions: 60 + Nr. of MO spin cases: 1 + Nr. of MOs in SCF reference: 20 + Nr. of occupied MOs in SCF ref.: 5 + Nr. of virtual MOs in SCF ref.: 15 + Nr. of MOs to be correlated: 19 + Nr. of occupied MOs correlated: 4 + Nr. of virtual MOs correlated: 15 + + RI integral approximation: 'V' + Threshold for Schwarz screening: 1.000E-08 + Base file name for MO integrals 'mo3cint' + + SCF reference file: 'hf.movecs' + SCF reference title: 'HF, cc-pVDZ basis, SCF optimized geometry' + + + ****************** + * IMPORTANT NOTE * + ****************** + This correlated calculation is based on an SCF reference in which + orbitals have been frozen or rearranged relative to the result of the + SCF calculation. From this point on, the orbitals are labeled in the + 'correlated basis'. + + Transformation block size 4, requiring 1 integral passes. + XForm_3cInts: Completed 1: 4 pass. @Sat Jun 17 16:00:54 1995 + Energy evaluation using block sizes 4 4 + RIMP2_V_E2: Approx. ints. done ( 1: 4, 1: 4) @Sat Jun 17 16:00:54 1995 + RIMP2_V_E2: Copy to B done ( 1: 4, 1: 4) @Sat Jun 17 16:00:54 1995 + RIMP2_V_E2: Denominators done ( 1: 4, 1: 4) @Sat Jun 17 16:00:54 1995 + RIMP2_V_E2: Completed block ( 1: 4, 1: 4) @Sat Jun 17 16:00:54 1995 + ------------- + RI-MP2 energy + ------------- + Reference energy: -100.020126034581080 + Correlation energy: -0.206672874383373 + Total RI-MP2 energy: -100.226798908964450 + ----------------------- + Performance information + ----------------------- + + Timer overhead = 2.26D-06 seconds/call + + Nr. of calls CPU time (s) Wall time (s) + ------------------------- --------------------- --------------------- + Name Min Avg Max Min Avg Max Min Avg Max + Overall 1 1 1 0. 0. 0. 2.4 2.5 2.5 + 3c integral xform. 1 1 1 0. 0. 0. 0.48 0.48 0.48 + Energy 1 1 1 0. 0. 0. 0.17 0.17 0.17 + 3c integral generati 0 0 1 0. 0. 0. 0. 0.20 0.43 + First 2/3 xform. 0 1 3 0. 0. 0. 0. 1.16E-02 2.40E-02 + Final 1/3 xform. 1 1 1 0. 0. 0. 2.10E-02 2.10E-02 2.11E-02 + Write 3c integrals 1 1 1 0. 0. 0. 1.06E-04 3.64E-03 7.23E-03 + Read 3c integrals 2 2 2 0. 0. 0. 1.24E-04 7.16E-03 1.44E-02 + 2c integral generati 1 1 1 0. 0. 0. 0.38 0.38 0.38 + V^{-1/2} 1 1 1 0. 0. 0. 0.22 0.22 0.22 + Schwarz 4c 1 1 1 0. 0. 0. 0.22 0.22 0.22 + Schwarz 2c 1 1 1 0. 0. 0. 2.04E-03 3.89E-03 7.39E-03 + GA Create 3 3 3 0. 0. 0. 6.29E-03 6.36E-03 6.39E-03 + Form 4ci 1 1 1 0. 0. 0. 1.95E-02 1.95E-02 1.95E-02 + Form A & B 1 1 1 0. 0. 0. 2.87E-03 2.88E-03 2.89E-03 + Denominators 1 1 1 0. 0. 0. 4.85E-04 5.38E-04 5.51E-04 + Pair Energies 1 1 1 0. 0. 0. 5.32E-04 3.54E-03 6.60E-03 + Det. Energy Blocking 1 1 1 0. 0. 0. 3.40E-03 3.50E-03 3.53E-03 + + Summary of allocated global arrays + ---------------------------------- + + No active global arrays + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 2 9 + current total bytes 0 0 + maximum total bytes 512 800096 + + calls per routine: + 5 MA_alloc_get + 6 MA_allocate_heap + 0 MA_chop_stack + 6 MA_free_heap + 63 MA_get_index + 0 MA_get_next_memhandle + 2 MA_get_pointer + 1 MA_init + 0 MA_init_memhandle_iterator + 2 MA_inquire_avail + 1 MA_inquire_heap + 1 MA_inquire_stack + 57 MA_pop_stack + 1 MA_print_stats + 57 MA_push_get + 57 MA_push_stack + 3 MA_set_auto_verify + 0 MA_set_error_print + 1 MA_set_hard_fail + 202 MA_sizeof + 0 MA_sizeof_overhead + 1 MA_summarize_allocated_blocks + 398 MA_verify_allocator_stuff + Creating: host=circus, user=gg502, + file=nwchem, port=1187 diff --git a/examples/rimp2/hf-scf.nwc b/examples/rimp2/hf-scf.nwc new file mode 100644 index 0000000000..d284c7ec30 --- /dev/null +++ b/examples/rimp2/hf-scf.nwc @@ -0,0 +1,20 @@ +start hf + +title +HF, cc-pVDZ basis, SCF optimized geometry + +geometry +H 1 0.1482000000 0.0000000000 0.0000000000 +F 9 1.8518000000 0.0000000000 0.0000000000 +end + +basis +H library cc-pVDZ +F library cc-pVDZ +end + +scf + thresh 1.0e-8 +end + +task scf