| /dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-hfx-2/ |
| H A D | H2O-lsd-c.inp | 52 BASIS_SET ORB DZVP-GTH-PBE
53 POTENTIAL GTH-PBE-q1
56 BASIS_SET ORB DZVP-GTH-PBE
57 POTENTIAL GTH-PBE-q6
|
| H A D | H2O-c.inp | 51 BASIS_SET ORB DZVP-GTH-PBE
52 POTENTIAL GTH-PBE-q1
55 BASIS_SET ORB DZVP-GTH-PBE
56 POTENTIAL GTH-PBE-q6
|
| H A D | H2O-lsd-c_ic.inp | 53 BASIS_SET ORB DZVP-GTH-PBE
54 POTENTIAL GTH-PBE-q1
57 BASIS_SET ORB DZVP-GTH-PBE
58 POTENTIAL GTH-PBE-q6
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-xc/ |
| H A D | PBE_deriv.inc | 21 &PBE
23 @IF $FUNC == PBE
31 &END PBE
58 POTENTIAL GTH-PBE-q1
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-dft-vdw-corr-3/ |
| H A D | dftd3bj_t1.inp | 24 &XC_FUNCTIONAL PBE
31 REFERENCE_FUNCTIONAL PBE
57 POTENTIAL GTH-PBE-q1
61 POTENTIAL GTH-PBE-q4
|
| /dports/science/cp2k-data/cp2k-7.1.0/benchmarks/QS_mp2_rpa/128-H2O/ |
| H A D | H2O-128-PBE-TZ.inp | 27 &XC_FUNCTIONAL PBE
42 POTENTIAL GTH-PBE-q1
47 POTENTIAL GTH-PBE-q6
52 PROJECT H2O-128-PBE-TZ
|
| /dports/science/cp2k-data/cp2k-7.1.0/benchmarks/QS_mp2_rpa/32-H2O/ |
| H A D | H2O-32-PBE-TZ.inp | 32 &XC_FUNCTIONAL PBE
47 POTENTIAL GTH-PBE-q1
52 POTENTIAL GTH-PBE-q6
57 PROJECT H2O-32-PBE-TZ
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/benchmarks/QS_mp2_rpa/128-H2O/ |
| H A D | H2O-128-PBE-TZ.inp | 27 &XC_FUNCTIONAL PBE
42 POTENTIAL GTH-PBE-q1
47 POTENTIAL GTH-PBE-q6
52 PROJECT H2O-128-PBE-TZ
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/benchmarks/QS_mp2_rpa/32-H2O/ |
| H A D | H2O-32-PBE-TZ.inp | 32 &XC_FUNCTIONAL PBE
47 POTENTIAL GTH-PBE-q1
52 POTENTIAL GTH-PBE-q6
57 PROJECT H2O-32-PBE-TZ
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/benchmarks/QS_mp2_rpa/64-H2O/ |
| H A D | H2O-64-PBE-TZ.inp | 27 &XC_FUNCTIONAL PBE
42 POTENTIAL GTH-PBE-q1
47 POTENTIAL GTH-PBE-q6
52 PROJECT H2O-64-PBE-TZ
|
| /dports/science/cp2k-data/cp2k-7.1.0/benchmarks/QS_pao_ml_tio2/ |
| H A D | pao_ml_tio2.inp | 81 &PBE
103 POTENTIAL GTH-PBE-q1
119 POTENTIAL GTH-PBE-q4
135 POTENTIAL GTH-PBE-q4
151 POTENTIAL GTH-PBE-q5
165 POTENTIAL GTH-PBE-q12
184 POTENTIAL GTH-PBE-q6
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/benchmarks/QS_pao_ml_tio2/ |
| H A D | pao_ml_tio2.inp | 81 &PBE
103 POTENTIAL GTH-PBE-q1
119 POTENTIAL GTH-PBE-q4
135 POTENTIAL GTH-PBE-q4
151 POTENTIAL GTH-PBE-q5
165 POTENTIAL GTH-PBE-q12
184 POTENTIAL GTH-PBE-q6
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-gw-ic-model/ |
| H A D | IC_wavefunction_update.inp | 45 &XC_FUNCTIONAL PBE
90 POTENTIAL GTH-PBE-q1
95 POTENTIAL GTH-PBE-q4
100 POTENTIAL GTH-PBE-q1
107 POTENTIAL GTH-PBE-q4
|
| H A D | IC_no_wf_update.inp | 45 &XC_FUNCTIONAL PBE
86 POTENTIAL GTH-PBE-q1
91 POTENTIAL GTH-PBE-q4
96 POTENTIAL GTH-PBE-q1
103 POTENTIAL GTH-PBE-q4
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-dft-vdw-corr-2/ |
| H A D | dftd3_t14.inp | 31 &XC_FUNCTIONAL PBE
42 REFERENCE_FUNCTIONAL PBE
63 POTENTIAL GTH-PBE-q8
67 POTENTIAL GTH-PBE-q8
|
| H A D | dftd3_t13.inp | 31 &XC_FUNCTIONAL PBE
42 REFERENCE_FUNCTIONAL PBE
63 POTENTIAL GTH-PBE-q8
67 POTENTIAL GTH-PBE-q8
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-tddfpt-stda/ |
| H A D | CH2Oplus_tddfpt_stda-lsd.inp | 36 &XC_FUNCTIONAL PBE
52 POTENTIAL GTH-PBE-q6
56 POTENTIAL GTH-PBE-q4
60 POTENTIAL GTH-PBE-q1
|
| H A D | CH2O_tddfpt_stda-pbe-s.inp | 37 &XC_FUNCTIONAL PBE
58 POTENTIAL GTH-PBE-q6
62 POTENTIAL GTH-PBE-q4
66 POTENTIAL GTH-PBE-q1
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-dft-vdw-corr-2/ |
| H A D | dftd3_t13.inp | 31 &XC_FUNCTIONAL PBE
42 REFERENCE_FUNCTIONAL PBE
63 POTENTIAL GTH-PBE-q8
67 POTENTIAL GTH-PBE-q8
|
| H A D | dftd3_t14.inp | 31 &XC_FUNCTIONAL PBE
42 REFERENCE_FUNCTIONAL PBE
63 POTENTIAL GTH-PBE-q8
67 POTENTIAL GTH-PBE-q8
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-ls-rtp/ |
| H A D | H2O-ls-rtp-bch.inp | 51 BASIS_SET DZV-GTH-PBE
52 POTENTIAL GTH-PBE-q1
55 BASIS_SET DZVP-GTH-PBE
56 POTENTIAL GTH-PBE-q6
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-hfx-2/ |
| H A D | H2O-sl.inp | 65 BASIS_SET ORB DZVP-GTH-PBE
66 POTENTIAL GTH-PBE-q1
69 BASIS_SET ORB DZVP-GTH-PBE
70 POTENTIAL GTH-PBE-q6
|
| H A D | H2O-lsd-sl.inp | 66 BASIS_SET ORB DZVP-GTH-PBE
67 POTENTIAL GTH-PBE-q1
70 BASIS_SET ORB DZVP-GTH-PBE
71 POTENTIAL GTH-PBE-q6
|
| H A D | H2O-lsd-sl_ic.inp | 68 BASIS_SET ORB DZVP-GTH-PBE
69 POTENTIAL GTH-PBE-q1
72 BASIS_SET ORB DZVP-GTH-PBE
73 POTENTIAL GTH-PBE-q6
|
| /dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-ls-rtp/ |
| H A D | H2O-ls-rtp-bch.inp | 52 BASIS_SET DZV-GTH-PBE
53 POTENTIAL GTH-PBE-q1
56 BASIS_SET DZVP-GTH-PBE
57 POTENTIAL GTH-PBE-q6
|