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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_5/
H A Dh2o_raman_5.nw49 #raman ; low 350 ; high 1700 ; first 8; last 9; freqdone ; saveaoresp ; end
50 #raman ; low 350 ; high 1700 ; freqdone ; saveaoresp ; end
51 #raman ; low 350 ; high 1700 ; freqdone ; end
52 #raman ; low 350 ; high 1700 ; preraman ; end
53 raman
58 task dft raman
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_5/
H A Dh2o_raman_5.nw49 #raman ; low 350 ; high 1700 ; first 8; last 9; freqdone ; saveaoresp ; end
50 #raman ; low 350 ; high 1700 ; freqdone ; saveaoresp ; end
51 #raman ; low 350 ; high 1700 ; freqdone ; end
52 #raman ; low 350 ; high 1700 ; preraman ; end
53 raman
58 task dft raman
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Ddynmat_sub.f90167 real(DP), allocatable :: infrared(:), raman(:,:,:) local
205 allocate(raman(3,3,3*nat))
225 raman(ipol,jpol,nu)=0.0d0
228 raman(ipol,jpol,nu) = raman(ipol,jpol,nu) + &
232 noraman=noraman .and. abs(raman(ipol,jpol,nu)).lt.1.d-12
259 alpha = (raman(1,1,nu) + raman(2,2,nu) + raman(3,3,nu))/3.d0
260 beta2 = ( (raman(1,1,nu) - raman(2,2,nu))**2 + &
261 (raman(1,1,nu) - raman(3,3,nu))**2 + &
262 (raman(2,2,nu) - raman(3,3,nu))**2 + 6.d0 * &
263 (raman(1,2,nu)**2 + raman(1,3,nu)**2 + raman(2,3,nu)**2) )/2.d0
[all …]
/dports/devel/sgb/sgb-20090810_1/
H A Dgb_raman.ch2 extern Graph *raman();
4 extern Graph *raman(long,long,unsigned long,unsigned long);
8 Graph *raman(p,q,type,reduce)
14 Graph *raman(@t\1\1@>
/dports/devel/sgb/sgb-20090810_1/PROTOTYPES/
H A Dgb_raman.ch2 extern Graph *raman();
4 extern Graph *raman(long,long,unsigned long,unsigned long);
8 Graph *raman(p,q,type,reduce)
14 Graph *raman(@t\1\1@>
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/
H A Dcg_readin.f9034 NAMELIST /inputph/ prefix, fildyn, trans, epsil, raman, nmodes, & local
46 raman = .false.
72 CALL mp_bcast(raman,ionode_id,world_comm)
120 IF (raman .and. deltatau<=0.d0) &
H A Dcgcom.f9041 raman, &! variable
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_4/
H A Dh2o_raman_4.nw35 raman
40 task dft raman
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_4/
H A Dh2o_raman_4.nw35 raman
40 task dft raman
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_1/
H A Dh2o_raman_1.nw35 raman
44 task dft raman
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_3/
H A Dh2o_raman_3.nw35 raman
44 task dft raman
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_2/
H A Dh2o_raman_2.nw35 raman
44 task dft raman
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_2/
H A Dh2o_raman_2.nw35 raman
44 task dft raman
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_3/
H A Dh2o_raman_3.nw35 raman
44 task dft raman
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_1/
H A Dh2o_raman_1.nw35 raman
44 task dft raman
/dports/science/py-abipy/abipy-0.9.0/docs/api/
H A Ddfpt_api.rst104 :mod:`raman` Module
107 .. automodule:: abipy.dfpt.raman
/dports/science/py-ase/ase-3.22.0/ase/test/vibrations/
H A Dtest_bond_polarizability_raman.py5 from ase.vibrations.raman import StaticRamanCalculator
6 from ase.vibrations.raman import StaticRamanPhononsCalculator
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A DGNUmakefile71 raman.o \
90 aoresponse_driver.F raman.F hnd_efgmap_z4.F hnd_gshift_zora.F \
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A DGNUmakefile71 raman.o \
90 aoresponse_driver.F raman.F hnd_efgmap_z4.F hnd_gshift_zora.F \
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/spectra/
H A D2-methyloxirane_Pre-resonance_Raman.gjf1 # b3lyp/6-31g(d) cphf=rdfreq freq=raman
/dports/science/py-ase/ase-3.22.0/ase/test/calculator/siesta/lrtddft/
H A Dtest_siesta_raman.py3 from ase.vibrations.raman import StaticRamanCalculator
/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/tests/
H A Dtest_raman.py5 from abipy.dfpt.raman import Raman
/dports/devel/py-cclib/cclib-1.7.1/data/Gaussian/basicGaussian09/
H A Ddvb_raman.gjf4 #p rb3lyp/sto-3g freq=raman
/dports/devel/py-cclib/cclib-1.7.1/data/Gaussian/basicGaussian16/
H A Ddvb_raman.gjf4 #p rb3lyp/sto-3g freq=raman
/dports/lang/php73/php-7.3.33/ext/standard/tests/file/windows_links/
H A Dbug48746_3.phpt4 Venkat Raman Don (don.raman@microsoft.com)

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